dalmelitinib   Click here for help

GtoPdb Ligand ID: 12088

Synonyms: compound 4d [PMID: 27288183]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for dalmelitinib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a tyrosine kinase inhibitor and antineoplastic. It has been reported as an ATP-competitive, cMET kinase inhibitor [1]; cMET being the receptor for hepatocyte growth factor (HGF).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 115.74
Molecular weight 461.11
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1COc2c(N1C)cnc1c2cc(cc1)Sc1nnc2n1cc(cc2F)c1cnn(c1)C
Isomeric SMILES Fc1c2n(cc(c1)c1cnn(c1)C)c(nn2)Sc1cc2c3c(cnc2cc1)N(C(=O)CO3)C
InChI InChI=1S/C22H16FN7O2S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20/h3-10H,11H2,1-2H3
InChI Key MFEXYTURXUZOID-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one
International Nonproprietary Names Click here for help
INN number INN
12365 dalmelitinib
Synonyms Click here for help
compound 4d [PMID: 27288183]
Database Links Click here for help
BindingDB Ligand 50182493
CAS Registry No. 1637658-98-0 (source: WHO INN record)
GtoPdb PubChem SID 472319210
PubChem CID 86302574
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