compound 4 [PMID: 24432870]   Click here for help

GtoPdb Ligand ID: 8941

Compound class: Synthetic organic
Comment: Compound 4 [PMID: 24432870] is an inhibitor of group 2 p21 protein (Cdc42/Rac)-activated kinases (PAK4, PAK6 and PAK7) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 122.45
Molecular weight 324.13
XLogP 0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(C#Cc1ccc2c(c1)n(c1ncnc(n1)N)c(n2)C)(O)C
Isomeric SMILES OCC(C#Cc1ccc2c(c1)n(c1ncnc(n1)N)c(n2)C)(O)C
InChI InChI=1S/C16H16N6O2/c1-10-20-12-4-3-11(5-6-16(2,24)8-23)7-13(12)22(10)15-19-9-18-14(17)21-15/h3-4,7,9,23-24H,8H2,1-2H3,(H2,17,18,19,21)
InChI Key XFZMSTKVAOPBGR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-(4-amino-1,3,5-triazin-2-yl)-2-methylbenzimidazol-5-yl]-2-methylbut-3-yne-1,2-diol
Database Links Click here for help
BindingDB Ligand 50448783
ChEMBL Ligand CHEMBL3128046
GtoPdb PubChem SID 310264722
PubChem CID 68181876
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