BO1   Click here for help

GtoPdb Ligand ID: 8963

Synonyms: Bcr-abl Inhibitor II
Compound class: Synthetic organic
Comment: BO1 is a non-ATP competitive, negative allosteric modulator of mutant BCR-ABL kinase proteins [2], for example the fusion protein carrying the ABLT315I gatekeeper mutation which confers resistance to imatinib. Interation of BO1 with the wild type protein shows an ATP-competitive/mixed mechanism of action [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 108.42
Molecular weight 363.03
XLogP 4.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)CSc1nnc(s1)NC(=O)c1ccc(cc1)F
Isomeric SMILES Fc1ccc(cc1)CSc1nnc(s1)NC(=O)c1ccc(cc1)F
InChI InChI=1S/C16H11F2N3OS2/c17-12-5-1-10(2-6-12)9-23-16-21-20-15(24-16)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22)
InChI Key ZDYQINDXPNAOKX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
Synonyms Click here for help
Bcr-abl Inhibitor II
Database Links Click here for help
BindingDB Ligand 50230100
ChEMBL Ligand CHEMBL255738
GtoPdb PubChem SID 315661099
PubChem CID 3320547
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