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

1. Carter PH, Brown GD, Cherney RJ, Batt DG, Chen J, Clark CM, Cvijic ME, Duncia JV, Ko SS, Mandlekar S et al.. (2015)
Discovery of a Potent and Orally Bioavailable Dual Antagonist of CC Chemokine Receptors 2 and 5.
ACS Med Chem Lett, 6 (4): 439-44. [PMID:25893046]
2. O'Connor T, Borsig L, Heikenwalder M. (2015)
CCL2-CCR2 Signaling in Disease Pathogenesis.
Endocr Metab Immune Disord Drug Targets, 15 (2): 105-18. [PMID:25772168]