ONO-3708 - Moligand™ , Antagonist of TP receptor, CAS No.102191-05-9, Antagonist of TP receptor

CAS: 102191-05-9 Cat. No.: O612513 PubChem CID: 5311334

GRADE & PURITY Moligand™

Synonyms

Q27088185 | 5-Heptenoic acid, 7-(3-((cyclopentylhydroxyacetyl)amino)-6,6-dimethylbicyclo(3.1.1)hept-2-yl)-, (1S-(1-alpha,2-beta(Z),3-alpha(S*),5-alpha))- | (Z)-7-((1S,2S,3S,5R)-3-((R)-2-cyclopentyl-2-hydroxyacetamido)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl

Storage

Room temperature

Specifications

Synonyms

Q27088185 | 5-Heptenoic acid, 7-(3-((cyclopentylhydroxyacetyl)amino)-6, 6-dimethylbicyclo(3.1.1)hept-2-yl)-, (1S-(1-alpha, 2-beta(Z), 3-alpha(S*), 5-alpha))- | (Z)-7-((1S, 2S, 3S, 5R)-3-((R)-2-cyclopentyl-2-hydroxyacetamido)-6, 6-dimethylbicyclo[3.1.1]heptan-2-yl

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of TP receptor

Names and Identifiers

• Canonical Smiles: OC(=O)CCC/C=C\C[C@@H]1[C@@H](NC(=O)[C@@H](C2CCCC2)O)C[C@H]2C[C@@H]1C2(C)C
• IUPAC Name: (Z)-7-[(1S,2S,3S,5R)-3-[[(2R)-2-cyclopentyl-2-hydroxyacetyl]amino]-7,7-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• InChIKey: SXHUZJPIRVLMHY-AZPSIHDESA-N
• INCHI: 1S/C23H37NO4/c1-23(2)16-13-18(23)17(11-5-3-4-6-12-20(25)26)19(14-16)24-22(28)21(27)15-9-7-8-10-15/h3,5,15-19,21,27H,4,6-14H2,1-2H3,(H,24,28)(H,25,26)/b5-3-/t16-,17+,18+,19+,21-/m1/s1
• Isomeric SMILES: CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NC(=O)[C@@H](C3CCCC3)O)C/C=C\CCCC(=O)O)C
• PubChem CID: 5311334

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Medium-chain fatty acids Hydroxy fatty acids Amino fatty acids Unsaturated fatty acids Secondary carboxylic acid amides Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Pinane monoterpenoid - Medium-chain fatty acid - Amino fatty acid - Hydroxy fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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)

TBXA2R Tclin Thromboxane A2 receptor (0 Activities)

Discover Target: TBXA2R

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

Homo sapiens (32628 Activities)

Explore this target

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 391.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 391.272 Da
• Monoisotopic Mass: 391.272 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1