vebreltinib   Click here for help

GtoPdb Ligand ID: 11677

Synonyms: APL-101 | bozitinib | PLB1001
Compound class: Synthetic organic
Comment: We obtained the chemical structure for vebreltinib from WHO Proposed list 125 of July 2021. This mapped to PubChem CID 72202701. Synonyms for vebreltinib (from PubChem) include APL-101 and PLB-1001 [1]. Vebreltinib is an oral, ATP-competitive MET kinase inhibitor that is active against MET-altered tumour cells in preclinical models. It can cross the blood-brain barrier.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 78.72
Molecular weight 424.14
XLogP 5.93
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cn1nc2c(c1)cc(c(c2)F)C(c1nnc2n1nc(cc2)c1cnn(c1)C1CC1)(F)F
Isomeric SMILES Cn1cc2cc(c(cc2n1)F)C(c1nnc2n1nc(cc2)c1cn(nc1)C1CC1)(F)F
InChI InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3
InChI Key QHXLXUIZUCJRKV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(1-cyclopropylpyrazol-4-yl)-3-[difluoro-(6-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine
International Nonproprietary Names Click here for help
INN number INN
11677 vebreltinib
Synonyms Click here for help
APL-101 | bozitinib | PLB1001
Database Links Click here for help
BindingDB Ligand 107096
CAS Registry No. 1440964-89-5 (source: WHO INN record)
PubChem CID 72202701
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