aloisine   

GtoPdb Ligand ID: 5923

Synonyms: IN1538 | RP106
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 50.8
Molecular weight 281.15
XLogP 4.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)OC
Isomeric SMILES CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)OC
InChI InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)
InChI Key WVMANZPBOBRWCB-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. Anderson PC, De Sapio V, Turner KB, Elmer SP, Roe DC, Schoeniger JS. (2012)
Identification of binding specificity-determining features in protein families.
J. Med. Chem., 55 (5): 1926-39. [PMID:22289061]
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]