PDGF receptor tyrosine kinase inhibitor III   Click here for help

GtoPdb Ligand ID: 6019

Compound class: Synthetic organic
Comment: This is compound 1a in [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 89.05
Molecular weight 485.21
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
Isomeric SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C27H27N5O4/c1-34-24-16-22-23(17-25(24)35-2)28-18-29-26(22)31-12-14-32(15-13-31)27(33)30-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,16-18H,12-15H2,1-2H3,(H,30,33)
InChI Key INTPTKHSGKBHHW-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. 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]
3. Matsuno K, Ushiki J, Seishi T, Ichimura M, Giese NA, Yu JC, Takahashi S, Oda S, Nomoto Y. (2003)
Potent and selective inhibitors of platelet-derived growth factor receptor phosphorylation. 3. Replacement of quinazoline moiety and improvement of metabolic polymorphism of 4-[4-(N-substituted (thio)carbamoyl)-1-piperazinyl]-6,7-dimethoxyquinazoline derivatives.
J Med Chem, 46 (23): 4910-25. [PMID:14584942]