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PredicateValue (sorted: none)
rdfs:label
"(2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE"
rdf:type
ns1:drugs
ns1:description
" experimental This compound belongs to the tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring subsituted at the thrid position by an ethanamine. Tryptamines and Derivatives Organic Compounds Heterocyclic Compounds Indoles and Derivatives Tryptamines and Derivatives Indoles Indazoles Alkyl Aryl Ethers Substituted Pyrroles Pyridines and Derivatives Benzene and Substituted Derivatives Pyrazoles Polyamines Monoalkylamines indole benzopyrazole indazole alkyl aryl ether pyridine benzene substituted pyrrole pyrrole azole pyrazole polyamine ether amine primary amine primary aliphatic amine organonitrogen compound logP 3.72 ALOGPS logS -5.4 ALOGPS Water Solubility 1.72e-03 g/l ALOGPS logP 3.07 ChemAxon IUPAC Name 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole ChemAxon Traditional IUPAC Name 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole ChemAxon Molecular Weight 397.4723 ChemAxon Monoisotopic Weight 397.190260383 ChemAxon SMILES [H][C@@](N)(COC1=CN=CC(=C1)C1=CC=C2NN=C(C)C2=C1)CC1=CNC2=CC=CC=C12 ChemAxon Molecular Formula C24H23N5O ChemAxon InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1 ChemAxon InChIKey InChIKey=YWTBGJGMTBHQTM-IBGZPJMESA-N ChemAxon Polar Surface Area (PSA) 92.61 ChemAxon Refractivity 118.18 ChemAxon Polarizability 44.51 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 14.17 ChemAxon pKa (strongest basic) 9.24 ChemAxon Physiological Charge 1 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 10172943 PubChem Substance 99444544 ChemSpider 8348448 PDB L20 BE0001172 RAC-beta serine/threonine-protein kinase Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown RAC-beta serine/threonine-protein kinase Involved in protein serine/threonine kinase activity General protein kinase capable of phosphorylating several known proteins AKT2 19q13.1-q13.2 None 6.31 55769.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:392 GenAtlas AKT2 GeneCards AKT2 GenBank Gene Database M77198 GenBank Protein Database 337491 UniProtKB P31751 UniProt Accession AKT2_HUMAN EC 2.7.11.1 PKB beta Protein kinase Akt-2 Protein kinase B, beta RAC-PK-beta >RAC-beta serine/threonine-protein kinase MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAEC QLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPM DYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAM KILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFH LSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEG ISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFE LILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQK KLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIR E >1446 bp ATGAATGAGGTGTCTGTCATCAAAGAAGGCTGGCTCCACAAGCGTGGTGAATACATCAAG ACCTGGAGGCCACGGTACTTCCTGCTGAAGAGCGACGGCTCCTTCATTGGGTACAAGGAG AGGCCCGAGGCCCCTGATCAGACTCTACCCCCCTTAAACAACTTCTCCGTAGCAGAATGC CAGCTGATGAAGACCGAGAGGCCGCGACCCAACACCTTTGTCATACGCTGCCTGCAGTGG ACCACAGTCATCGAGAGGACCTTCCACGTGGATTCTCCAGACGAGAGGGAGGAGTGGATG CGGGCCATCCAGATGGTCGCCAACAGCCTCAAGCAGCGGGCCCCAGGCGAGGACCCCATG GACTACAAGTGTGGCTCCCCCAGTGACTCCTCCACGACTGAGGAGATGGAAGTGGCGGTC AGCAAGGCACGGGCTAAAGTGACCATGAATGACTTCGACTATCTCAAACTCCTTGGCAAG GGAACCTTTGGCAAAGTCATCCTGGTGCGGGAGAAGGCCACTGGCCGCTACTACGCCATG AAGATCCTGCGAAAGGAAGTCATCATTGCCAAGGATGAAGTCGCTCACACAGTCACCGAG AGCCGGGTCCTCCAGAACACCAGGCACCCGTTCCTCACTGCGCTGAAGTATGCCTTCCAG ACCCACGACCGCCTGTGCTTTGTGATGGAGTATGCCAACGGGGGTGAGCTGTTCTTCCAC CTGTCCCGGGAGCGTGTCTTCACAGAGGAGCGGGCCCGGTTTTATGGTGCAGAGATTGTC TCGGCTCTTGAGTACTTGCACTCGCGGGACGTGGTATACCGCGACATCAAGCTGGAAAAC CTCATGCTGGACAAAGATGGCCACATCAAGATCACTGACTTTGGCCTCTGCAAAGAGGGC ATCAGTGACGGGGCCACCATGAAAACCTTCTGTGGGACCCCGGAGTACCTGGCGCCTGAG GTGCTGGAGGACAATGACTATGGCCGGGCCGTGGACTGGTGGGGGCTGGGTGTGGTCATG TACGAGATGATGTGCGGCCGCCTGCCCTTCTACAACCAGGACCACGAGCGCCTCTTCGAG CTCATCCTCATGGAAGAGATCCGCTTCCCGCGCACGCTCAGCCCCGAGGCCAAGTCCCTG CTTGCTGGGCTGCTTAAGAAGGACCCCAAGCAGAGGCTTGGTGGGGGGCCCAGCGATGCC AAGGAGGTCATGGAGCACAGGTTCTTCCTCAGCATCAACTGGCAGGACGTGGTCCAGAAG AAGCTCCTGCCACCCTTCAAACCTCAGGTCACGTCCGAGGTCGACACAAGGTACTTCGAT GATGAATTTACCGCCCAGTCCATCACAATCACACCCCCTGACCGCTATGACAGCCTGGGC TTACTGGAGCTGGACCAGCGGACCCACTTCCCCCAGTTCTCCTACTCGGCCAGCATCCGC GAGTGA PF00169 PH PF00069 Pkinase PF00433 Pkinase_C function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process physiological process process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification BE0001065 Glycogen synthase kinase-3 beta Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Glycogen synthase kinase-3 beta Involved in protein kinase activity Participates in the Wnt signaling pathway. Implicated in the hormonal control of several regulatory proteins including glycogen synthase, MYB and the transcription factor JUN. Phosphorylates JUN at sites proximal to its DNA-binding domain, thereby reducing its affinity for DNA GSK3B 3q13.3 None 8.97 46745.0 Human HUGO Gene Nomenclature Committee (HGNC) HGNC:4617 GenAtlas GSK3B GeneCards GSK3B GenBank Gene Database L33801 GenBank Protein Database 529237 UniProtKB P49841 UniProt Accession GSK3B_HUMAN EC 2.7.11.26 GSK-3 beta >Glycogen synthase kinase-3 beta MSGRPRTTSFAESCKPVQQPSAFGSMKVSRDKDGSKVTTVVATPGQGPDRPQEVSYTDTK VIGNGSFGVVYQAKLCDSGELVAIKKVLQDKRFKNRELQIMRKLDHCNIVRLRYFFYSSG EKKDEVYLNLVLDYVPETVYRVARHYSRAKQTLPVIYVKLYMYQLFRSLAYIHSFGICHR DIKPQNLLLDPDTAVLKLCDFGSAKQLVRGEPNVSYICSRYYRAPELIFGATDYTSSIDV WSAGCVLAELLLGQPIFPGDSGVDQLVEIIKVLGTPTREQIREMNPNYTEFKFPQIKAHP WTKVFRPRTPPEAIALCSRLLEYTPTARLTPLEACAHSFFDELRDPNVKLPNGRDTPALF NFTTQELSSNPPLATILIPPHARIQAAASTPTNATAASDANTGDRGQTNNAASASASNST >1263 bp ATGTCAGGGCGGCCCAGAACCACCTCCTTTGCGGAGAGCTGCAAGCCGGTGCAGCAGCCT TCAGCTTTTGGCAGCATGAAAGTTAGCAGAGACAAGGACGGCAGCAAGGTGACAACAGTG GTGGCAACTCCTGGGCAGGGTCCAGACAGGCCACAAGAAGTCAGCTATACAGACACTAAA GTGATTGGAAATGGATCATTTGGTGTGGTATATCAAGCCAAACTTTGTGATTCAGGAGAA CTGGTCGCCATCAAGAAAGTATTGCAGGACAAGAGATTTAAGAATCGAGAGCTCCAGATC ATGAGAAAGCTAGATCACTGTAACATAGTCCGATTGCGTTATTTCTTCTACTCCAGTGGT GAGAAGAAAGATGAGGTCTATCTTAATCTGGTGCTGGACTATGTTCCGGAAACAGTATAC AGAGTTGCCAGACACTATAGTCGAGCCAAACAGACGCTCCCTGTGATTTATGTCAAGTTG TATATGTATCAGCTGTTCCGAAGTTTAGCCTATATCCATTCCTTTGGAATCTGCCATCGG GATATTAAACCGCAGAACCTCTTGTTGGATCCTGATACTGCTGTATTAAAACTCTGTGAC TTTGGAAGTGCAAAGCAGCTGGTCCGAGGAGAACCCAATGTTTCGTATATCTGTTCTCGG TACTATAGGGCACCAGAGTTGATCTTTGGAGCCACTGATTATACCTCTAGTATAGATGTA TGGTCTGCTGGCTGTGTGTTGGCTGAGCTGTTACTAGGACAACCAATATTTCCAGGGGAT AGTGGTGTGGATCAGTTGGTAGAAATAATCAAGGTCCTGGGAACTCCAACAAGGGAGCAA ATCAGAGAAATGAACCCAAACTACACAGAATTTAAATTCCCTCAAATTAAGGCACATCCT TGGACTAAGGTCTTCCGACCCCGAACTCCACCGGAGGCAATTGCACTGTGTAGCCGTCTG CTGGAGTATACACCAACTGCCCGACTAACACCACTGGAAGCTTGTGCACATTCATTTTTT GATGAATTACGGGACCCAAATGTCAAACATCCAAATGGGCGAGACACACCTGCACTCTTC AACTTCACCACTCAAGAACTGTCAAGTAATCCACCTCTGGCTACCATCCTTATTCCTCCT CATGCTCGGATTCAAGCAGCTGCTTCAACCCCCACAAATGCCACAGCAGCGTCAGATGCT AATACTGGAGACCGTGGACAGACCAATAATGCTGCTTCTGCATCAGCTTCCAACTCCACC TGA PF00069 Pkinase function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function ATP binding process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003761 cAMP-dependent protein kinase catalytic subunit alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase catalytic subunit alpha Involved in ATP binding Phosphorylates a large number of substrates in the cytoplasm and the nucleus PRKACA 19p13.1 Cytoplasm (By similarity). Nucleus (By similarity) None 9.22 40589.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9380 GeneCards PRKACA GenBank Gene Database X07767 GenBank Protein Database 35479 UniProtKB P17612 UniProt Accession KAPCA_HUMAN PKA C-alpha >cAMP-dependent protein kinase catalytic subunit alpha MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF >1056 bp ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG PF00069 Pkinase function ATP binding function catalytic activity function transferase activity, transferring phosphorus-containing groups function kinase activity function protein kinase activity function protein serine/threonine kinase activity function nucleotide binding function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity process metabolism process macromolecule metabolism process biopolymer metabolism process protein amino acid phosphorylation process biopolymer modification process protein modification process physiological process BE0003762 cAMP-dependent protein kinase inhibitor alpha Human # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown cAMP-dependent protein kinase inhibitor alpha Involved in cAMP-dependent protein kinase inhibitor act Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains PKIA 8q21.12 None 4.18 7988.4 Human HUGO Gene Nomenclature Committee (HGNC) GNC:9017 GeneCards PKIA GenBank Gene Database S76965 GenBank Protein Database 243494 UniProtKB P61925 UniProt Accession IPKA_HUMAN cAMP-dependent protein kinase inhibitor, muscle/brain isoform PKI-alpha >cAMP-dependent protein kinase inhibitor alpha MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS TEQSGEAQGEAAKSES >231 bp ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA PF02827 PKI function enzyme regulator activity function enzyme inhibitor activity function kinase inhibitor activity function protein kinase inhibitor activity function cAMP-dependent protein kinase inhibitor activity process regulation of kinase activity process regulation of protein kinase activity process negative regulation of protein kinase activity process regulation of biological process process regulation of enzyme activity process regulation of transferase activity "

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