surufatinib   Click here for help

GtoPdb Ligand ID: 9769

Synonyms: HMPL-012 | HMPL012 | KDR-IN-1 | VEGFR2 inhibitor [WO2011060746]
Compound class: Synthetic organic
Comment: This VEGFR2 (KDR) inhibitor is claimed in patent WO2011060746 as a potential anti-angiogenic agent [1]. In this patent it is referred to as 'Compound of Formula A'.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 120.62
Molecular weight 480.19
XLogP 2.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CCNS(=O)(=O)Cc1cccc(c1)Nc1nccc(n1)Oc1ccc2c(c1)cc([nH]2)C)C
Isomeric SMILES CN(CCNS(=O)(=O)Cc1cccc(c1)Nc1nccc(n1)Oc1ccc2c(c1)cc([nH]2)C)C
InChI InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29)
InChI Key TTZSNFLLYPYKIL-UHFFFAOYSA-N
References
1. Su W-G, Zhang W, Jia H, Cui Y, Ren Y, Sai Y, Wu Z, Li W, Shao J. (2011)
Compound, certain novel forms thereof, pharmaceutical compositions thereof and methods for preparation and use.
Patent number: WO2011060746. Assignee: Hutchison Medipharma Limited. Priority date: 23/11/2009. Publication date: 26/05/2011.