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

COA

Grade & Purity:

Moligand™

Cas Number: 112966-96-8
PubChem CID: 5312138

In stock

Item Number

D609946

Grouped product items
SKU	Size	Availability	Price	Qty
D609946-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,400.90
D609946-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

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TP receptor Antagonist (20)

Basic Description

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
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of TP receptor

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	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
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
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 (2 Activities)

Discover Target: TBXA2R

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

Names and Identifiers

IUPAC Name	(Z)-7-[(1R,4S,5S,6S)-5-(phenylsulfonylamino)-6-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
INCHI	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
InChIKey	PWTCIBWRMQFJBC-ZEMKZVSASA-N
Smiles	OC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2
Isomeric 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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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