Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02820"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-Azepan-1-Yl-2-Phenyl-2-(4-Thioxo-1,4-Dihydro-Pyrazolo[3,4-D]Pyrimidin-5-Yl)Ethanone Adduct"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
Purine Ribonucleoside Diphosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Nicotinamide Nucleotides
Disaccharide Phosphates
Other Disaccharides
N-substituted Nicotinamides
Organic Pyrophosphates
Purines and Purine Derivatives
Pyrazolopyrimidines
Pyrimidinethiones
Dihydropyridines
Aminopyrimidines and Derivatives
Azepanes
N-substituted Imidazoles
Benzene and Substituted Derivatives
Organophosphate Esters
Primary Aromatic Amines
Organic Phosphoric Acids
Tetrahydrofurans
Oxolanes
Tertiary Carboxylic Acid Amides
Pyrazoles
Primary Carboxylic Acid Amides
1,2-Diols
Tertiary Amines
Secondary Alcohols
Carboxylic Acids
Ethers
Enolates
Polyamines
Enamines
nicotinamide-nucleotide
pentose disaccharide
disaccharide phosphate
disaccharide
n-substituted nicotinamide
organic pyrophosphate
imidazopyrimidine
purine
pyrazolopyrimidine
aminopyrimidine
pyrimidinethione
azepane
dihydropyridine
primary aromatic amine
hydropyridine
organic phosphate
benzene
n-substituted imidazole
pyrimidine
phosphoric acid ester
pyrazole
tetrahydrofuran
imidazole
azole
oxolane
tertiary carboxylic acid amide
tertiary amine
secondary alcohol
1,2-diol
primary carboxylic acid amide
carboxamide group
ether
polyamine
enolate
enamine
carboxylic acid derivative
carboxylic acid
amine
alcohol
organonitrogen compound
primary amine
logP
1.24
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
5.95e-01 g/l
ALOGPS
logP
-3.8
ChemAxon
IUPAC Name
(2R,3R,4R,5S)-2-(6-amino-9H-purin-9-yl)-5-({[(S)-{[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-1,4-dihydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}methyl)oxolane-3,4-bis(olate)
ChemAxon
Traditional IUPAC Name
(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-({[(S)-[(S)-([(2S,3R,4R,5R)-5-[(4R)-4-{5-[(1R)-2-(azepan-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidenepyrazolo[3,4-d]pyrimidin-2-yl}-3-carbamoyl-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxy}methyl)oxolane-3,4-bis(olate)
ChemAxon
Molecular Weight
1026.861
ChemAxon
Monoisotopic Weight
1026.224502512
ChemAxon
SMILES
NC(=O)C1=CN(C=C[C@H]1N1C=C2C(=N1)N=CN([C@@H](C(=O)N1CCCCCC1)C1=CC=CC=C1)C2=S)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]2O[C@H]([C@H]([O-])[C@H]2[O-])N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O
ChemAxon
Molecular Formula
C40H44N12O15P2S
ChemAxon
InChI
InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31-,32-,38-,39-/m1/s1
ChemAxon
InChIKey
InChIKey=XHBACRZQFHLVAV-LYPPOYJRSA-L
ChemAxon
Polar Surface Area (PSA)
382.67
ChemAxon
Refractivity
278.76
ChemAxon
Polarizability
95.7
ChemAxon
Rotatable Bond Count
15
ChemAxon
H Bond Acceptor Count
19
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
-7
ChemAxon
pKa (strongest basic)
5
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
9
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936502
PubChem Substance
46505535
PDB
TDT
BE0000317
3-hydroxyacyl-CoA dehydrogenase type-2
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
3-hydroxyacyl-CoA dehydrogenase type-2
Lipid transport and metabolism
Binds intracellular amyloid-beta. By interacting with amyloid-beta, it may contribute to the neuronal dysfunction associated with Alzheimer disease (AD)
HSD17B10
Xp11.2
None
7.94
26792.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:4800
GenAtlas
HSD17B10
GeneCards
HSD17B10
GenBank Gene Database
U96132
GenBank Protein Database
2558754
UniProtKB
Q99714
UniProt Accession
HCD2_HUMAN
3-hydroxy-2-methylbutyryl- CoA dehydrogenase
3-hydroxyacyl- CoA dehydrogenase type II
EC 1.1.1.178
EC 1.1.1.35
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein
Short-chain type dehydrogenase/reductase XH98G2
Type II HADH
>3-hydroxyacyl-CoA dehydrogenase type-2
AAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFA
PADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVN
LMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLP
IARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAII
ENPFLNGEVIRLDGAIRMQP
>786 bp
ATGGCAGCAGCGTGTCGGAGCGTGAAGGGCCTGGTGGCGGTAATAACCGGAGGAGCCTCG
GGCCTGGGCCTGGCCACGGCGGAGCGACTTGTGGGGCAGGGAGCCTCTGCTGTGCTTCTG
GACCTGCCCAACTCGGGTGGGGAGGCCCAAGCCAAGAAGTTAGGAAACAACTGCGTTTTC
GCCCCAGCCGACGTGACCTCTGAGAAGGATGTGCAAACAGCTCTGGCTCTAGCAAAAGGA
AAGTTTGGCCGTGTGGATGTAGCTGTCAACTGTGCAGGCATCGCGGTGGCTAGCAAGACG
TACAACTTAAAGAAGGGCCAGACCCATACCTTGGAAGACTTCCAGCGAGTTCTTGATGTG
AATCTCATGGGCACCTTCAATGTGATCCGCCTGGTGGCTGGTGAGATGGGCCAGAATGAA
CCAGACCAGGGAGGCCAACGTGGGGTCATCATCAACACTGCCAGTGTGGCTGCCTTCGAG
GGTCAGGTTGGACAAGCTGCATACTCTGCTTCCAAGGGGGGAATAGTGGGCATGACACTG
CCCATTGCTCGGGATCTGGCTCCCATAGGTATCCGGGTGATGACCATTGCCCCAGGTCTG
TTTGGCACCCCACTGCTGACCAGCCTCCCAGAGAAAGTGTGCAACTTCTTGGCCAGCCAA
GTGCCCTTCCCTAGCCGACTGGGTGACCCTGCTGAGTATGCTCACCTCGTACAGGCCATC
ATCGAGAACCCATTCCTCAATGGAGAGGTCATCCGGCTGGATGGGGCCATTCGTATGCAG
CCTTGA
PF00106
adh_short
function
catalytic activity
function
oxidoreductase activity
process
physiological process
process
metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object