compound 48/80

Ligand id: 5531

Name: compound 48/80

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 16
Topological polar surface area 63.78
Molecular weight 519.35
XLogP 5.09
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Bronner C, Wiggins C, Monté D, Märki F, Capron A, Landry Y, Franson RC. (1987)
Compound 48/80 is a potent inhibitor of phospholipase C and a dual modulator of phospholipase A2 from human platelet.
Biochim. Biophys. Acta, 920 (3): 301-5. [PMID:3607084]
2. Lansu K, Karpiak J, Liu J, Huang XP, McCorvy JD, Kroeze WK, Che T, Nagase H, Carroll FI, Jin J et al.. (2017)
In silico design of novel probes for the atypical opioid receptor MRGPRX2.
Nat. Chem. Biol., 13 (5): 529-536. [PMID:28288109]
3. McNeil BD, Pundir P, Meeker S, Han L, Undem BJ, Kulka M, Dong X. (2015)
Identification of a mast-cell-specific receptor crucial for pseudo-allergic drug reactions.
Nature, 519 (7542): 237-41. [PMID:25517090]
4. Rothschild AM. (1970)
Mechanisms of histamine release by compound 48-80.
Br. J. Pharmacol., 38 (1): 253-62. [PMID:4189829]