compound 3 [PMID: 19097791]   

GtoPdb Ligand ID: 8185

Compound class: Synthetic organic
Comment: Compound 3 is one of the analogues assessed in the search for PKCζ selective inhibitors [1]. Compound 3 is equipotent against PKCζ and CDK2 kinase activities [1].
PubChem CID 91623358 represents an alternative tautomer of this chemical structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 93.3
Molecular weight 454.21
XLogP 4.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2N1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2N1CCN(CC1)C
InChI InChI=1S/C26H26N6O2/c1-31-10-12-32(13-11-31)21-5-3-4-19-25(21)28-26(27-19)24-18-8-6-16(14-20(18)29-30-24)17-7-9-22(33)23(15-17)34-2/h3-9,14-15,33H,10-13H2,1-2H3,(H,27,28)(H,29,30)
InChI Key KKMLIJHOUUKCSW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-methoxy-4-{3-[4-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-indazol-6-yl}phenol
Database Links
BindingDB Ligand 35167
ChEMBL Ligand CHEMBL514197
GtoPdb PubChem SID 249565865
PubChem CID 91623358
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