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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Search Google for chemical match using the InChIKey ZDYQINDXPNAOKX-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey ZDYQINDXPNAOKX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZDYQINDXPNAOKX-UHFFFAOYSA-N