Ligand id: 3381

Name: BAYu9773

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 120.13
Molecular weight 472.23
XLogP 7.67
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

1. Heise CE, O'Dowd BF, Figueroa DJ, Sawyer N, Nguyen T, Im DS, Stocco R, Bellefeuille JN, Abramovitz M, Cheng R, Williams DL Jr, Zeng Z, Liu Q, Ma L, Clements MK, Coulombe N, Liu Y, Austin CP, George SR, O'Neill GP, Metters KM, Lynch KR, Evans JF. (2000)
Characterization of the new human cysteinyl leukotriene 2 receptor.
J. Biol. Chem., 275: 30531-30536. [PMID:10851239]
2. Labat C, Ortiz JL, Norel X, Gorenne I, Verley J, Abram TS, Cuthbert NJ, Tudhope SR, Norman P, Gardiner P et al.. (1992)
A second cysteinyl leukotriene receptor in human lung.
J. Pharmacol. Exp. Ther., 263: 800-805. [PMID:1331415]
3. Ni NC, Yan D, Ballantyne LL, Barajas-Espinosa A, St Amand T, Pratt DA, Funk CD. (2011)
A selective cysteinyl leukotriene receptor 2 antagonist blocks myocardial ischemia/reperfusion injury and vascular permeability in mice.
J. Pharmacol. Exp. Ther., 339 (3): 768-78. [PMID:21903747]
4. Nothacker HP, Wang Z, Zhu Y, Reinscheid RK, Lin SH, Civelli O. (2000)
Molecular cloning and characterization of a second human cysteinyl leukotriene receptor: discovery of a subtype selective agonist.
Mol. Pharmacol., 58: 1601-1608. [PMID:11093801]
5. Tudhope SR, Cuthbert NJ, Abram TS, Jennings MA, Maxey RJ, Thompson AM, Norman P, Gardiner PJ. (1994)
BAYu9773, a novel antagonist of cysteinyl-leukotrienes with activity against two receptor subtypes.
Eur. J. Pharmacol., 264: 317-323. [PMID:7698171]
6. Wunder F, Tinel H, Kast R, Geerts A, Becker EM, Kolkhof P, Hütter J, Ergüden J, Härter M. (2010)
Pharmacological characterization of the first potent and selective antagonist at the cysteinyl leukotriene 2 (CysLT(2)) receptor.
Br. J. Pharmacol., 160 (2): 399-409. [PMID:20423349]