serabelisib   Click here for help

GtoPdb Ligand ID: 8969

Synonyms: INK 1117 | INK-1117 | INK1117 | MLN 1117 | MLN1117
Compound class: Synthetic organic
Comment: Serabelisib (INK-1117) is a potent and selective orally available phosphatidylinositol-3-kinase (PI3K) inhibitor, being investigated for its potential antineoplastic activity. This is compound 54 in patent US20130035324 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 98.89
Molecular weight 363.13
XLogP 1.65
No. Lipinski's rules broken 0
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Canonical SMILES Nc1oc2c(n1)cc(cc2)c1ccc2n(c1)c(cn2)C(=O)N1CCOCC1
Isomeric SMILES Nc1oc2c(n1)cc(cc2)c1ccc2n(c1)c(cn2)C(=O)N1CCOCC1
InChI InChI=1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
1. Ren P, Liu Y, Li L, Chan K, Wilson TE, Campbell SF. (2013)
Heterocyclic compounds and uses thereof.
Patent number: US20130035324 A1. Assignee: Ren P, Liu Y, Li L, Chan K, Wilson TE, Campbell SF.. Priority date: 17/08/2009. Publication date: 07/02/2013.