Ligand id: 9570

Name: C391

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 6
Rotatable bonds 22
Topological polar surface area 244.92
Molecular weight 767.39
XLogP 0.01
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

1. Boitano S, Hoffman J, Flynn AN, Asiedu MN, Tillu DV, Zhang Z, Sherwood CL, Rivas CM, DeFea KA, Vagner J et al.. (2015)
The novel PAR2 ligand C391 blocks multiple PAR2 signalling pathways in vitro and in vivo.
Br. J. Pharmacol., 172 (18): 4535-4545. [PMID:26140338]
2. Cocks TM, Moffatt JD. (2000)
Protease-activated receptors: sentries for inflammation?.
Trends Pharmacol. Sci., 21 (3): 103-8. [PMID:10689364]
3. Ferrell WR, Lockhart JC, Kelso EB, Dunning L, Plevin R, Meek SE, Smith AJ, Hunter GD, McLean JS, McGarry F et al.. (2003)
Essential role for proteinase-activated receptor-2 in arthritis.
J. Clin. Invest., 111 (1): 35-41. [PMID:12511586]
4. Kanke T, Takizawa T, Kabeya M, Kawabata A. (2005)
Physiology and pathophysiology of proteinase-activated receptors (PARs): PAR-2 as a potential therapeutic target.
J. Pharmacol. Sci., 97 (1): 38-42. [PMID:15655295]
5. Yau MK, Liu L, Suen JY, Lim J, Lohman RJ, Jiang Y, Cotterell AJ, Barry GD, Mak JY, Vesey DA et al.. (2016)
PAR2 Modulators Derived from GB88.
ACS Med Chem Lett, 7 (12): 1179-1184. [PMID:27994760]