domitroban - Moligand™ , Antagonist of TP receptor, CAS No.112966-96-8, Antagonist of TP receptor

CAS: 112966-96-8 Cat. No.: D609946 PubChem CID: 5312138

GRADE & PURITY Moligand™

Synonyms

SCHEMBL361563 | [3H]S-145 | (+)-S-145 | NCGC00186402-01 | (Z)-7-[(1R,4S,5S,6S)-5-(phenylsulfonylamino)-6-bicyclo[2.2.1]heptanyl]hept-5-enoic acid | UNII-6C4W5D1SE7 | CHEBI:135586 | Domitroban [INN] | EX-A4566 | 5,7-(3-Phenylsulfonylamino(2.2.1)bicyclohept

Storage

Room temperature

Specifications

Sinonimi

SCHEMBL361563 | [3H]S-145 | (+)-S-145 | NCGC00186402-01 | (Z)-7-[(1R,4S,5S,6S)-5-(phenylsulfonylamino)-6-bicyclo[2.2.1]heptanyl]hept-5-enoic acid | UNII-6C4W5D1SE7 | CHEBI:135586 | Domitroban [INN] | EX-A4566 | 5,7-(3-Phenylsulfonylamino(2.2.1)bicyclohept

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of TP receptor

Nomi e identificatori

• Sorrisi canonici: OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2
• IUPAC Name: (Z)-7-[(1R,4S,5S,6S)-5-(phenylsulfonylamino)-6-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• InChIKey: PWTCIBWRMQFJBC-ZEMKZVSASA-N
• INCHI: 1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1
• Isomeri SMILES: C1C[C@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)C/C=C\CCCC(=O)O
• PubChem CID: 5312138

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Benzenesulfonamides Aromatic monoterpenoids Benzenesulfonyl compounds Medium-chain fatty acids Unsaturated fatty acids Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Aromatic monoterpenoid - Benzenesulfonamide - Bicyclic monoterpenoid - Benzenesulfonyl group - Medium-chain fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Organosulfonic acid amide - Unsaturated fatty acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homopolycyclic compound
• Descrizione: 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

Obiettivi associati (umani)

TBXA2R Tclin Thromboxane A2 receptor (2 Activities)

Discover Target: TBXA2R

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

Proprietà chimiche e fisiche

• Peso molecolare: 377.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 377.166 Da
• Monoisotopic Mass: 377.166 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 604.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 112966-96-8. InChIKey PWTCIBWRMQFJBC-ZEMKZVSASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.