Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08022"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-member ring with four carbon atoms, one nitrogen atom and one sulfur atom).
Benzothiazoles
Organic Compounds
Heterocyclic Compounds
Benzothiazoles
Benzene and Substituted Derivatives
Pyrimidines and Pyrimidine Derivatives
Pyridines and Derivatives
Thiazoles
Polyamines
Nitriles
Secondary Amines
benzene
pyridine
pyrimidine
azole
thiazole
nitrile
polyamine
secondary amine
carbonitrile
amine
organonitrogen compound
logP
3.5
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
1.34e-02 g/l
ALOGPS
logP
3.27
ChemAxon
IUPAC Name
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
ChemAxon
Traditional IUPAC Name
(2S)-2-(1,3-benzothiazol-2-yl)-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
ChemAxon
Molecular Weight
372.446
ChemAxon
Monoisotopic Weight
372.115715232
ChemAxon
SMILES
[H][C@](C#N)(C1=NC2=C(S1)C=CC=C2)C1=NC(NCCC2=CC=CN=C2)=NC=C1
ChemAxon
Molecular Formula
C20H16N6S
ChemAxon
InChI
InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
ChemAxon
InChIKey
InChIKey=RCYPVQCPYKNSTG-OAHLLOKOSA-N
ChemAxon
Polar Surface Area (PSA)
87.38
ChemAxon
Refractivity
105.21
ChemAxon
Polarizability
39.1
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
8.14
ChemAxon
pKa (strongest basic)
5.5
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46937117
PubChem Substance
99444493
PDB
JN5
BE0001277
Serine/threonine-protein kinase pim-1
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
Serine/threonine-protein kinase pim-1
Involved in protein kinase activity
Plays a role in signal transduction in blood cells. Contributes to both cell proliferation and survival and thus provide a selective advantage in tumorigenesis. May affect the structure or silencing of chromatin by phosphorylating HP1 gamma/CBX3
PIM1
6p21.2
Isoform 2:Cytoplasm. Nucleus. Isoform 1:Cell membrane
None
7.01
45413.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:8986
GenAtlas
PIM1
GeneCards
PIM1
GenBank Gene Database
M27903
GenBank Protein Database
387022
UniProtKB
P11309
UniProt Accession
PIM1_HUMAN
EC 2.7.11.1
>Proto-oncogene serine/threonine-protein kinase Pim-1
MPHEPHEPLTPPFSALPDPAGAPSRRQSRQRPQLSSDSPSAFRASRSHSRNATRSHSHSH
SPRHSLRHSPGSGSCGSSSGHRPCADILEVGMLLSKINSLAHLRAAPCNDLHATKLAPGK
EKEPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPME
VVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFW
QVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSP
PEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRW
CLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLSPGPSK
>1215 bp
CTGCCGCACGAGCCCCACGAGCCGCTCACCCCGCCGTTCTCAGCGCTGCCCGACCCCGCT
GGCGCGCCCTCCCGCCGCCAGTCCCGGCAGCGCCCTCAGTTGTCCTCCGACTCGCCCTCG
GCCTTCCGCGCCAGCCGCAGCCACAGCCGCAACGCCACCCGCAGCCACAGCCACAGCCAC
AGCCCCAGGCATAGCCTTCGGCACAGCCCCGGCTCCGGCTCCTGCGGCAGCTCCTCTGGG
CACCGTCCCTGCGCCGACATCCTGGAGGTTGGGATGCTCTTGTCCAAAATCAACTCGCTT
GCCCACCTGCGCGCCGCGCCCTGCAACGACCTGCACGCCACCAAGCTGGCGCCCGGCAAG
GAGAAGGAGCCCCTGGAGTCGCAGTACCAGGTGGGCCCGCTACTGGGCAGCGGCGGCTTC
GGCTCGGTCTACTCAGGCATCCGCGTCTCCGACAACTTGCCGGTGGCCATCAAACACGTG
GAGAAGGACCGGATTTCCGACTGGGGAGAGCTGCCTAATGGCACTCGAGTGCCCATGGAA
GTGGTCCTGCTGAAGAAGGTGAGCTCGGGTTTCTCCGGCGTCATTAGGCTCCTGGACTGG
TTCGAGAGGCCCGACAGTTTCGTCCTGATCCTGGAGAGGNCCGAGCCGGTGCAAGATCTC
TTCGACTTCATCACGGAAAGGGGAGCCCTGCAAGAGGAGCTGGCCCGCAGCTTCTTCTGG
CAGGTGCTGGAGGCCGTGCGGCACTGCCACAACTGCGGGGTGCTCCACCGCGACATCAAG
GACGAAAACATCCTTATCGACCTCAATCGCGGCGAGCTCAAGCTCATCGACTTCGGGTCG
GGGGCGCTGCTCAAGGACACCGTCTACACGGACTTCGATGGGACCCGAGTGTATAGCCCT
CCAGAGTGGATCCGCTACCATCGCTACCATGGCAGGTCGGCGGCAGTCTGGTCCCTGGGG
ATCCTGCTGTATGATATGGTGTGTGGAGATATTCCTTTCGAGCATGACGAAGAGATCATC
AGGGGCCAGGTTTTCTTCAGGCAGAGGGTCTCTTCAGAATGTCAGCATCTCATTAGATGG
TGCTTGGCCCTGAGACCATCAGATAGGCCAACCTTCGAAGAAATCCAGAACCATCCATGG
ATGCAAGATGTTCTCCTGCCCCAGGAAACTGCTGAGATCCACCTCCACAGCCTGTCGCCG
GGGCCCAGCAAATAG
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
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object