flumatinib   Click here for help

GtoPdb Ligand ID: 9913

Synonyms: HH-GV678 | HHGV-678
Compound class: Synthetic organic
Comment: Flumatinib (HH-GV-678) is a selective, orally bioavailable inhibitor of Bcr-Abl that was developed for antineoplastic potential [1].
Flumatinib is a 'pseudo' INN, that takes the form of an INN, but has not been submitted to the World Health Organisation for ratification.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 99.17
Molecular weight 562.24
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C
Isomeric SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)
InChI Key BJCJYEYYYGBROF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(4-methylpiperazin-1-yl)methyl]-N-[6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridin-3-yl]-3-(trifluoromethyl)benzamide
Synonyms Click here for help
HH-GV678 | HHGV-678
Database Links Click here for help
ChEMBL Ligand CHEMBL3545413
GtoPdb PubChem SID 363894207
PubChem CID 46848036
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