compound 3 [PMID: 19097791]   Click here for help

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.
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2D Structure
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Physico-chemical Properties
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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
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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
References
1. Trujillo JI, Kiefer JR, Huang W, Thorarensen A, Xing L, Caspers NL, Day JE, Mathis KJ, Kretzmer KK, Reitz BA et al.. (2009)
2-(6-Phenyl-1H-indazol-3-yl)-1H-benzo[d]imidazoles: design and synthesis of a potent and isoform selective PKC-zeta inhibitor.
Bioorg. Med. Chem. Lett., 19 (3): 908-11. [PMID:19097791]