Flt-3 inhibitor III   Click here for help

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.
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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 7
Topological polar surface area 65.63
Molecular weight 365.16
XLogP 3.65
No. Lipinski's rules broken 0
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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)
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Molecular structure representations generated using Open Babel