Src kinase inhibitor I   

GtoPdb Ligand ID: 6042

Compound class: Synthetic organic
Comment: This compound is used as a Src inhibitor, but it also has potent inhibitory action against the serine/threonine kinase RIPK2 ( receptor-interacting serine-threonine kinase 2) [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 65.5
Molecular weight 373.14
XLogP 4.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)Oc1ccccc1
Isomeric SMILES COc1cc2c(ncnc2cc1OC)Nc1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)
InChI Key DMWVGXGXHPOEPT-UHFFFAOYSA-N
References
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat. Biotechnol., 29 (11): 1039-45. [PMID:22037377]
2. Bain J, Plater L, Elliott M, Shpiro N, Hastie CJ, McLauchlan H, Klevernic I, Arthur JS, Alessi DR, Cohen P. (2007)
The selectivity of protein kinase inhibitors: a further update.
Biochem. J., 408 (3): 297-315. [PMID:17850214]
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem. J., 451 (2): 313-28. [PMID:23398362]