Lck inhibitor   Click here for help

GtoPdb Ligand ID: 6003

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 65.96
Molecular weight 370.18
XLogP 5.42
No. Lipinski's rules broken 1
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Canonical SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
Isomeric SMILES Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1
InChI InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
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. Burchat AF, Calderwood DJ, Hirst GC, Holman NJ, Johnston DN, Munschauer R, Rafferty P, Tometzki GB. (2000)
Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck II.
Bioorg Med Chem Lett, 10 (19): 2171-4. [PMID:11012022]
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]