glesatinib   Click here for help

GtoPdb Ligand ID: 9133

Synonyms: compound 10a [PMID: 18434145] | MGCD 265 | MGCD-265 | MGCD265
Compound class: Synthetic organic
Comment: Glesatinib is an orally available dual MET receptor tyrosine kinase and SMO (Hedgehog pathway) inhibitor [1,3-4]. Negative regulation of the Hedgehog pathway seems to enhance the compound's antiproliferative activity in NSCLC with resistance to type I MET inhibitors.
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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 14
Topological polar surface area 157.73
Molecular weight 619.15
XLogP 4.4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COCCNCc1ccc(nc1)c1sc2c(c1)nccc2Oc1ccc(cc1F)NC(=S)NC(=O)Cc1ccc(cc1)F
Isomeric SMILES COCCNCc1cnc(cc1)c1cc2nccc(c2s1)Oc1c(cc(cc1)NC(=S)NC(=O)Cc1ccc(cc1)F)F
InChI InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)
InChI Key YRCHYHRCBXNYNU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
International Nonproprietary Names Click here for help
INN number INN
10217 glesatinib
Synonyms Click here for help
compound 10a [PMID: 18434145] | MGCD 265 | MGCD-265 | MGCD265
Database Links Click here for help
CAS Registry No. 936694-12-1 (source: PubChem)
ChEMBL Ligand CHEMBL3989914
DrugBank Ligand DB06302
GtoPdb PubChem SID 315661218
PubChem CID 25181472
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