4-[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
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![4-[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/440dad4c88c24387911551bfbf7b4f5e.png "4-[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid")
4-[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
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CAS No:
154978-38-8
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Formula:
C27H36O5S
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Chemical Name:
4-[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid
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Synonyms:
Iodophenpropit dihydrobromide; BAY-u 9773;
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CAS No:
Description
BAYu9773 is a 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 muM, respectively). It has a role as a leukotriene antagonist. It is a dicarboxylic acid, a secondary alcohol, an organic sulfide, a member of benzoic acids and a polyunsaturated fatty acid. It derives from an icosa-7,9,11,14-tetraenoic acid.
4-[(4S,5R)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylbenzoic acid Basic Attributes
472.63700
472.22834542
Computed Properties
Molecular Weight:472.6
XLogP3:6.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:17
Exact Mass:472.22834542
Monoisotopic Mass:472.22834542
Topological Polar Surface Area:120
Heavy Atom Count:33
Complexity:659
Defined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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