PD 158780   Click here for help

GtoPdb Ligand ID: 6015

Synonyms: AC1L1IRV | PD-158780 | PD158780
Compound class: Synthetic organic
Comment: This is the second compound of the C series in [3] (see Table 2).
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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 62.73
Molecular weight 329.03
XLogP 2.94
No. Lipinski's rules broken 0
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Canonical SMILES CNc1ncc2c(c1)c(ncn2)Nc1cccc(c1)Br
Isomeric SMILES CNc1ncc2c(c1)c(ncn2)Nc1cccc(c1)Br
InChI InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
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. Rewcastle GW, Bridges AJ, Fry DW, Rubin JR, Denny WA. (1997)
Tyrosine kinase inhibitors. 12. Synthesis and structure-activity relationships for 6-substituted 4-(phenylamino)pyrimido[5,4-d]pyrimidines designed as inhibitors of the epidermal growth factor receptor.
J Med Chem, 40 (12): 1820-6. [PMID:9191958]