BAYu9773   Click here for help

GtoPdb Ligand ID: 3381

Synonyms: BAY u9773 | BAY-u 9773
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BAYu9773 is a dual CysLT1 and CysLT2 receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 120.13
Molecular weight 472.23
XLogP 7.65
No. Lipinski's rules broken 2
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Canonical SMILES CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
InChI InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1
1. Heise CE, O'Dowd BF, Figueroa DJ, Sawyer N, Nguyen T, Im DS, Stocco R, Bellefeuille JN, Abramovitz M, Cheng R et al.. (2000)
Characterization of the human cysteinyl leukotriene 2 receptor.
J Biol Chem, 275 (39): 30531-6. [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 (2): 800-5. [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 (6): 1601-8. [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]