PKCθ inhibitor 14   Click here for help

GtoPdb Ligand ID: 9452

Synonyms: compound 14 [PMID: 27117263]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PKCθ inhibitor 14 was developed using structure-based drug design [1]. The compound is described as being selective for PKCθ, over other kinases, including related PKC isoforms.
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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 3
Topological polar surface area 82.5
Molecular weight 413.19
XLogP 4.42
No. Lipinski's rules broken 0
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Canonical SMILES O=C1NC(C)(C)N(c2c1ccc(c2)n1c(=O)[nH]c2c1cccn2)C(c1ccccc1)C
Isomeric SMILES O=C1NC(C)(C)N(c2c1ccc(c2)n1c(=O)[nH]c2c1cccn2)[C@@H](c1ccccc1)C
InChI InChI=1S/C24H23N5O2/c1-15(16-8-5-4-6-9-16)29-20-14-17(11-12-18(20)22(30)27-24(29,2)3)28-19-10-7-13-25-21(19)26-23(28)31/h4-15H,1-3H3,(H,27,30)(H,25,26,31)/t15-/m1/s1
1. Katoh T, Takai T, Yukawa T, Tsukamoto T, Watanabe E, Mototani H, Arita T, Hayashi H, Nakagawa H, Klein MG et al.. (2016)
Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKCθ inhibitors.
Bioorg Med Chem, 24 (11): 2466-75. [PMID:27117263]