compound 4 [PMID: 22984835]

Ligand id: 5905

Name: compound 4 [PMID: 22984835]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 169.6
Molecular weight 599.26
XLogP 2.33
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

References
1. Zech G, Hessler G, Evers A, Weiss T, Florian P, Just M, Czech J, Czechtizky W, Görlitzer J, Ruf S et al.. (2012)
Identification of high-affinity P2Y₁₂ antagonists based on a phenylpyrazole glutamic acid piperazine backbone.
J. Med. Chem.55 (20): 8615-29. [PMID:22984835]