Ligand id: 9450

Name: avacopan

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 61.44
Molecular weight 581.27
XLogP 8.86
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Bekker P, Dairaghi D, Seitz L, Leleti M, Wang Y, Ertl L, Baumgart T, Shugarts S, Lohr L, Dang T et al.. (2016)
Characterization of Pharmacologic and Pharmacokinetic Properties of CCX168, a Potent and Selective Orally Administered Complement 5a Receptor Inhibitor, Based on Preclinical Evaluation and Randomized Phase 1 Clinical Study.
PLoS ONE, 11 (10): e0164646. [PMID:27768695]
2. Horiuchi T, Tsukamoto H. (2016)
Complement-targeted therapy: development of C5- and C5a-targeted inhibition.
Inflamm Regen, 36: 11. [PMID:29259684]
3. Jayne DRW, Bruchfeld AN, Harper L, Schaier M, Venning MC, Hamilton P, Burst V, Grundmann F, Jadoul M, Szombati I et al.. (2017)
Randomized Trial of C5a Receptor Inhibitor Avacopan in ANCA-Associated Vasculitis.
J. Am. Soc. Nephrol., 28 (9): 2756-2767. [PMID:28400446]