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CHEBI:167654 - BAYu9773

ChEBI IDCHEBI:167654
ChEBI NameBAYu9773
Stars
DefinitionA dicarboxylic acid that is that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 4S and a (4-carboxyphenyl)sulfanediyl group at 5R. It is a dual cysteinyl leukotriene receptor antagonist that acts at the CysLT1 and CysLT2 receptors (IC50 = 0.44 and 0.30 μM, respectively).
Last Modified23 March 2021
SubmitterR. Stephan
DownloadsMolfile
FormulaC27H36O5S
Net Charge0
Average Mass472.647
Monoisotopic Mass472.22835
SMILESCCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O
InChIInChI=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
InChIKeyPKJINWOACFYDQN-RBVMPENBSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
leukotriene antagonist  A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.
Application:
leukotriene antagonist  A drug designed to prevent leukotriene synthesis or activity by blocking binding at the receptor level.
ChEBI Ontology
Outgoing Relation(s)
BAYu9773 (CHEBI:167654) has functional parent icosa-7,9,11,14-tetraenoic acid (CHEBI:36038)
BAYu9773 (CHEBI:167654) has role leukotriene antagonist (CHEBI:49159)
BAYu9773 (CHEBI:167654) is a benzoic acids (CHEBI:22723)
BAYu9773 (CHEBI:167654) is a dicarboxylic acid (CHEBI:35692)
BAYu9773 (CHEBI:167654) is a organic sulfide (CHEBI:16385)
BAYu9773 (CHEBI:167654) is a polyunsaturated fatty acid (CHEBI:26208)
BAYu9773 (CHEBI:167654) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
4-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
Synonyms  Source
BAY u9773ChemIDplus
BAY-u9773ChemIDplus
BAY-u 9773ChemIDplus
6(R)-(4-carboxyphenylthio)-5(S)-hydroxy-7(E),9(E),11(E),14(Z)-eicosatetraenoic acidChEBI
Manual XrefsDatabases
4470554ChemSpider
Registry NumbersSources
CAS:154978-38-8ChemIDplus
Citations