BAYu9773 - Moligand™ , Antagonist of CysLT 1 receptor;Agonist of CysLT 2 receptor;Antagonist of CysLT 2 receptor, CAS No.B607959, Antagonist of CysLT 1 receptor;Agonist of CysLT 2 receptor;Antagonist of CysLT 2 receptor

CAS: B607959 Cat. No.: B607959 PubChem CID: 5311015

GRADE & PURITY Moligand™

Synonyms

Benzoic acid,4-[[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetraen-1-yl]thio]- | HY-107609 | Benzoic acid, 4-[[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetraen-1-yl]thio]- | 6-(4'-carboxyphenylthio)-5-h

Storage

Room temperature

Specifications

Synonyms

Benzoic acid, 4-[[(1R, 2E, 4E, 6Z, 9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2, 4, 6, 9-pentadecatetraen-1-yl]thio]- | HY-107609 | Benzoic acid, 4-[[(1R, 2E, 4E, 6Z, 9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2, 4, 6, 9-pentadecatetraen-1-yl]thio]- | 6-(4'-carboxyphenylthio)-5-h

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST, ANTAGONIST

Mechanism of action

Antagonist of CysLT 1 receptor;Agonist of CysLT 2 receptor;Antagonist of CysLT 2 receptor

Names and Identifiers

• Canonical Smiles: CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
• IUPAC Name: 4-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
• InChIKey: PKJINWOACFYDQN-RBVMPENBSA-N
• 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
• Isomeric SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)O
• PubChem CID: 5311015

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: P-sulfanylbenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Thia fatty acids Hydroxy fatty acids Alkylarylthioethers Unsaturated fatty acids Dicarboxylic acids and derivatives Secondary alcohols Sulfenyl compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Long-chain fatty acid - P-sulfanylbenzoic acid - P-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Thia fatty acid - Hydroxy fatty acid - Monocyclic benzene moiety - Benzenoid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Secondary alcohol - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Thioether - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (4 Activities)

Discover Target: CYSLTR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2 Activities)

Discover Target: CYSLTR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

Discover Target: CYSLTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYSLTR2 Tchem Cysteinyl leukotriene receptor 2 (135 Activities)

Discover Target: CYSLTR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 472.600 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 17
• Exact Mass: 472.228 Da
• Monoisotopic Mass: 472.228 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 659.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1