CB-839

Ligand id: 9053

Name: CB-839

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 160.12
Molecular weight 571.16
XLogP 6.27
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
Database Links
BindingDB Ligand 109086
CAS Registry No. 1439399-58-2 (source: PubChem)
GtoPdb PubChem SID 315661138
PubChem CID 71577426
RCSB PDB Ligand 63J
Search Google for chemical match using the InChIKey PRAAPINBUWJLGA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PRAAPINBUWJLGA
Search UniChem for chemical match using the InChIKey PRAAPINBUWJLGA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PRAAPINBUWJLGA
Comments
CB-839 is an investigational noncompetitive (allosteric) glutaminase inhibitor [1]. It is one of the structures claimed in patent US8604016 [2], where it is compound 670. The anti-cancer activity of CB-839 was first reported in preclinical studies in triple-negative breast cancer (TNBC) cells in vitro and in vivo [1].