camonagrel - Moligand™, ≥98% , Inhibitor of CYP5A1, CAS No.105920-77-2, Inhibitor of CYP5A1

CAS: 105920-77-2 Cat. No.: C608305 Molecular Weight: 272.30 PubChem CID: 65892

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID20869454 | Camonagrel | UNII-XM930M133O | (+/-)-5-(2-IMIDAZOL-1-YLETHOXY)-1-INDANCARBOXYLIC ACID | Camonagrelum | Camonagrel [INN] | TQP1436 | (+-)-5-(2-Imidazol-1-ylethoxy)-1-indancarboxylic acid | 5-(2-imidazol-1-ylethoxy)-2,3-dihydro-1H-indene-1-

Storage

Room temperature

Overview

Camonagrel is a compound that has inhibitory effects on Prostaglandin E2. Camonagrel is a potent thromboxane synthase inhibitor.

Specifications

Synonyms

DTXSID20869454 | Camonagrel | UNII-XM930M133O | (+/-)-5-(2-IMIDAZOL-1-YLETHOXY)-1-INDANCARBOXYLIC ACID | Camonagrelum | Camonagrel [INN] | TQP1436 | (+-)-5-(2-Imidazol-1-ylethoxy)-1-indancarboxylic acid | 5-(2-imidazol-1-ylethoxy)-2, 3-dihydro-1H-indene-1-

Specifications & Purity

Moligand™, ≥98%

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CYP5A1

Purity

≥98%

Names and Identifiers

• Canonical Smiles: OC(=O)C1CCc2c1ccc(c2)OCCn1cncc1
• IUPAC Name: 5-[2-(1H-imidazol-1-yl)ethoxy]-2,3-dihydro-1H-indene-1-carboxylic acid
• InChIKey: IRWWXLHSNMVHNY-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O3/c18-15(19)14-3-1-11-9-12(2-4-13(11)14)20-8-7-17-6-5-16-10-17/h2,4-6,9-10,14H,1,3,7-8H2,(H,18,19)
• Isomeric SMILES: C1CC2=C(C1C(=O)O)C=CC(=C2)OCCN3C=CN=C3
• PubChem CID: 65892
• Molecular Weight: 272.30

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Imidazolyl carboxylic acids and derivatives Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indane - Imidazolyl carboxylic acid derivative - Alkyl aryl ether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• 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)

TBXAS1 Tchem Thromboxane-A synthase (0 Activities)

Discover Target: TBXAS1

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

Chemical and Physical Properties

• Molecular Weight: 272.300 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 272.116 Da
• Monoisotopic Mass: 272.116 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1