Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07054"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Phenol Ethers
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Fluorobenzenes
Aminopyrimidines and Derivatives
Aryl Fluorides
Tertiary Amines
Secondary Alcohols
Polyamines
Secondary Amines
Alkyl Fluorides
Organofluorides
alkyl aryl ether
aminopyrimidine
fluorobenzene
pyrimidine
aryl fluoride
aryl halide
secondary alcohol
tertiary amine
polyamine
ether
secondary amine
organofluoride
organohalogen
amine
alcohol
alkyl halide
alkyl fluoride
organonitrogen compound
logP
3.73
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
2.55e-02 g/l
ALOGPS
logP
4.37
ChemAxon
IUPAC Name
4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
ChemAxon
Traditional IUPAC Name
4-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-6-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
ChemAxon
Molecular Weight
465.4439
ChemAxon
Monoisotopic Weight
465.178787825
ChemAxon
SMILES
[H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC(=C3)C(F)(F)F)=C2)C=C1)CN(C)C
ChemAxon
Molecular Formula
C22H23F4N5O2
ChemAxon
InChI
InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
ChemAxon
InChIKey
InChIKey=OSCWQKTUILTARV-MRXNPFEDSA-N
ChemAxon
Polar Surface Area (PSA)
82.54
ChemAxon
Refractivity
116.96
ChemAxon
Polarizability
45.07
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
13.22
ChemAxon
pKa (strongest basic)
8.7
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
448994
PubChem Substance
99443525
ChemSpider
395634
PDB
3FP
BE0001072
Cyclin-dependent kinase 2
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
Cyclin-dependent kinase 2
Involved in protein kinase activity
ATP + a protein = ADP + a phosphoprotein
CDK2deltaT
None
9.76
30061.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1771
GenAtlas
CDK2deltaT
GeneCards
CDK2deltaT
GenBank Gene Database
AB012305
GenBank Protein Database
3551191
UniProtKB
P24941
UniProt Accession
CDK2_HUMAN
EC 2.7.11.22
p33 protein kinase
>Cell division protein kinase 2
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNH
PNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHS
HRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYY
STAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSF
PKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
>897 bp
ATGGAGAACTTCCAAAAGGTGGAAAAGATCGGAGAGGGCACGTACGGAGTTGTGTACAAA
GCCAGAAACAAGTTGACGGGAGAGGTGGTGGCGCTTAAGAAAATCCGCCTGGACACTGAG
ACTGAGGGTGTGCCCAGTACTGCCATCCGAGAGATCTCTCTGCTTAAGGAGCTTAACCAT
CCTAATATTGTCAAGCTGCTGGATGTCATTCACACAGAAAATAAACTCTACCTGGTTTTT
GAATTTCTGCACCAAGATCTCAAGAAATTCATGGATGCCTCTGCTCTCACTGGCATTCCT
CTTCCCCTCATCAAGAGCTATCTGTTCCAGCTGCTCCAGGGCCTAGCTTTCTGCCATTCT
CATCGGGTCCTCCACCGAGACCTTAAACCTCAGAATCTGCTTATTAACACAGAGGGGGCC
ATCAAGCTAGCAGACTTTGGACTAGCCAGAGCTTTTGGAGTCCCTGTTCGTACTTACACC
CATGAGGTGGTGACCCTGTGGTACCGAGCTCCTGAAATCCTCCTGGGCTCGAAATATTAT
TCCACAGCTGTGGACATCTGGAGCCTGGGCTGCATCTTTGCTGAGATGGTGACTCGCCGG
GCCCTGTTCCCTGGAGATTCTGAGATTGACCAGCTCTTCCGGATCTTTCGGACTCTGGGG
ACCCCAGATGAGGTGGTGTGGCCAGGAGTTACTTCTATGCCTGATTACAAGCCAAGTTTC
CCCAAGTGGGCCCGGCAAGATTTTAGTAAAGTTGTACCTCCCCTGGATGAAGATGGACGG
AGCTTGTTATCGCAAATGCTGCACTACGACCCTAACAAGCGGATTTCGGCCAAGGCAGCC
CTGGCTCACCCTTTCTTCCAGGATGTGACCAAGCCAGTACCCCATCTTCGACTCTGA
PF00069
Pkinase
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
function
catalytic activity
function
transferase activity, transferring phosphorus-containing groups
function
kinase activity
function
protein kinase activity
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
process
protein modification
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| rdfs:label |
"(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object