belvarafenib   Click here for help

GtoPdb Ligand ID: 11544

Synonyms: Example 116 [WO2013100632A1] | GDC-5573 | HM95573 | RG6185
PDB Ligand
Compound class: Synthetic organic
Comment: Belvarafenib is a clinical stage, oral RAF kinase inhibitor that is being developed in a collaboration between Genentech and Hanmi Pharmaceuticals. The chemical structure is one of those claimed in Hanmi patent WO2013100632A1 [1].
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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 5
Topological polar surface area 134.06
Molecular weight 478.08
XLogP 4.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccc2c(c1NC(=O)c1csc3c1ncnc3N)ccnc2Nc1cccc(c1F)Cl
Isomeric SMILES Cc1ccc2c(c1NC(=O)c1csc3c1ncnc3N)ccnc2Nc1cccc(c1F)Cl
InChI InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
InChI Key KVCQTKNUUQOELD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
International Nonproprietary Names Click here for help
INN number INN
10471 belvarafenib
Synonyms Click here for help
Example 116 [WO2013100632A1] | GDC-5573 | HM95573 | RG6185
Database Links Click here for help
BindingDB Ligand 185591
CAS Registry No. 446113-23-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL3977543
GtoPdb PubChem SID 441604916
PubChem CID 89655386
RCSB PDB Ligand V1Y
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