JNK inhibitor V   Click here for help

GtoPdb Ligand ID: 5997

Synonyms: AS-601245 | AS601245 | SAPK inhibitor V
Compound class: Synthetic organic
Comment: This is compound 59 in [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 74.49
Molecular weight 372.12
XLogP 2.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=c1sc2c([nH]1)cccc2)c1ccnc(n1)NCCc1cccnc1
Isomeric SMILES N#C/C(=c/1\sc2c([nH]1)cccc2)/c1ccnc(n1)NCCc1cccnc1
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/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)/b19-15+
InChI Key AVLYNJZZQYEFEA-XDJHFCHBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile
Synonyms Click here for help
AS-601245 | AS601245 | SAPK inhibitor V
Database Links Click here for help
CAS Registry No. 345987-15-7
ChEMBL Ligand CHEMBL191384
GtoPdb PubChem SID 178102619
PubChem CID 11422035
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