compound 5 [PMID: 17618114]   Click here for help

GtoPdb Ligand ID: 9348

Synonyms: Tie2 kinase inhibitor
Compound class: Synthetic organic
Comment: Compound 5 [PMID: 17618114] is an inhibitor of TEK receptor tyrosine kinase (a.k.a. TIE2) [1]. Compound 5 was SAR optimised from lead SB203580. Small molecule Tie2 inhibitors are being developed for potential use as anti-angiogenic cancer therapeutics.
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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 5
Topological polar surface area 87.08
Molecular weight 439.14
XLogP 4.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1)ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)S(=O)C
Isomeric SMILES COc1ccc2c(c1)ccc(c2)c1nc([nH]c1c1ccncc1)c1ccc(cc1)S(=O)C
InChI InChI=1S/C26H21N3O2S/c1-31-22-8-5-19-15-21(4-3-20(19)16-22)25-24(17-11-13-27-14-12-17)28-26(29-25)18-6-9-23(10-7-18)32(2)30/h3-16H,1-2H3,(H,28,29)
InChI Key SINQIEAULQKUPD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
Tie2 kinase inhibitor
Database Links Click here for help
ChEMBL Ligand CHEMBL237352
GtoPdb PubChem SID 328083450
PubChem CID 23625762
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