BMS-681

Ligand id: 9430

Name: BMS-681

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 61.36
Molecular weight 491.29
XLogP 6.32
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
Synonyms
compound 13d [PMID: 25893046]
Database Links
ChEMBL Ligand CHEMBL3577945
PubChem CID 68764898
RCSB PDB Ligand 73R
Search Google for chemical match using the InChIKey NUJWKQSEJDYCDB-GNRVTEMESA-N
Search Google for chemicals with the same backbone NUJWKQSEJDYCDB
Search UniChem for chemical match using the InChIKey NUJWKQSEJDYCDB-GNRVTEMESA-N
Search UniChem for chemicals with the same backbone NUJWKQSEJDYCDB
Comments
BMS-681 is an orthosteric antagonist of CC chemokine receptors 2 and 5 (CCR2 and CCR5) [1].