Flt-3 inhibitor III   

GtoPdb Ligand ID: 5972

Synonyms: IN1479
Compound class: Synthetic organic
Comment: This is compound 4 in [2]. This compound binds within the ATP pocket of the kinase.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 65.63
Molecular weight 365.16
XLogP 3.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES c1ccc(cc1)c1cnc(s1)Nc1ccc(cc1)OCCN1CCCC1
Isomeric SMILES c1ccc(cc1)c1cnc(s1)Nc1ccc(cc1)OCCN1CCCC1
InChI InChI=1S/C21H23N3OS/c1-2-6-17(7-3-1)20-16-22-21(26-20)23-18-8-10-19(11-9-18)25-15-14-24-12-4-5-13-24/h1-3,6-11,16H,4-5,12-15H2,(H,22,23)
InChI Key FNZTULJDGIXMJJ-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. Furet P, Bold G, Meyer T, Roesel J, Guagnano V. (2006)
Aromatic interactions with phenylalanine 691 and cysteine 828: a concept for FMS-like tyrosine kinase-3 inhibition. Application to the discovery of a new class of potential antileukemia agents.
J. Med. Chem., 49 (15): 4451-4. [PMID:16854049]
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]