BMS-1166

Ligand id: 9608

Name: BMS-1166

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 121.48
Molecular weight 640.2
XLogP 6.44
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2R,4R)-1-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
Synonyms
compound 2c [PMID: 28613862]
Database Links
PubChem CID 118434635
Search Google for chemical match using the InChIKey QBXVXKRWOVBUDB-GRKNLSHJSA-N
Search Google for chemicals with the same backbone QBXVXKRWOVBUDB
Search UniChem for chemical match using the InChIKey QBXVXKRWOVBUDB-GRKNLSHJSA-N
Search UniChem for chemicals with the same backbone QBXVXKRWOVBUDB
Comments
BMS-1166 is a small molecule that disrupts the PD-1/PD-L1 immune checkpoint interaction. It is the most potent of the [3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanol derivatives described in [1]. NMR analysis suggests that BMS-1166 promotes the formation of dimeric PD-L1 in solution.