BO1

Ligand id: 8963

Name: BO1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 108.42
Molecular weight 363.03
XLogP 5
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-fluoro-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
Synonyms
Bcr-abl Inhibitor II
Database Links
BindingDB Ligand 50230100
ChEMBL Ligand CHEMBL255738
PubChem CID 3320547
Search Google for chemical match using the InChIKey ZDYQINDXPNAOKX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZDYQINDXPNAOKX
Search UniChem for chemical match using the InChIKey ZDYQINDXPNAOKX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZDYQINDXPNAOKX
Comments
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].