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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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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UniChem Compound Search for chemical match using the InChIKey YRCHYHRCBXNYNU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey YRCHYHRCBXNYNU-UHFFFAOYSA-N