ASP 7663 - Moligand™, ≥98%(HPLC) , Activator of TRPA1, CAS No.1190217-35-6, Activator of TRPA1

CAS: 1190217-35-6 Cat. No.: A286598 Molecular Weight: 263.26 PubChem CID: 44232532

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

HY-101907 | ASP7663 | ASP-7663 | SCHEMBL1061400 | (2E)-2-[7-Fluoro-1,2-dihydro-1-(2-methylpropyl)-2-oxo-3H-indol-3-ylidene]acetic acid | 2-(7-fluoro-1-isobutyl-2-oxoindolin-3-ylidene)acetic acid | 1190217-35-6 | BDBM50318498 | ASP7663, >=98% (HPLC) | ASP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

HY-101907 | ASP7663 | ASP-7663 | SCHEMBL1061400 | (2E)-2-[7-Fluoro-1, 2-dihydro-1-(2-methylpropyl)-2-oxo-3H-indol-3-ylidene]acetic acid | 2-(7-fluoro-1-isobutyl-2-oxoindolin-3-ylidene)acetic acid | 1190217-35-6 | BDBM50318498 | ASP7663, >=98% (HPLC) | ASP

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective TRPA1 activator (EC50values are ~0.5μM in human, mouse and rat). Displays little or no affinity at more than 60 other related receptors, channels and enzymes. Stimulates 5-HT release from QGP-1 cells. Exhibits an abdominal analgesic effectin viv

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of TRPA1

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770323
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770323
• Canonical Smiles: CC(C)CN1C2=C(C=CC=C2F)C(=CC(=O)O)C1=O
• IUPAC Name: (2E)-2-[7-fluoro-1-(2-methylpropyl)-2-oxoindol-3-ylidene]acetic acid
• InChIKey: RCVZUIGCNAAMIC-UXBLZVDNSA-N
• INCHI: 1S/C14H14FNO3/c1-8(2)7-16-13-9(4-3-5-11(13)15)10(14(16)19)6-12(17)18/h3-6,8H,7H2,1-2H3,(H,17,18)/b10-6+
• Isomeric SMILES: CC(C)CN1C2=C(C=CC=C2F)/C(=C\C(=O)O)/C1=O
• Alternate CAS: 1190217-35-6
• PubChem CID: 44232532
• MeSH Entry Terms: (7-fluoro-1-(2-methylpropyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene)acetic acid;ASP7663
• Molecular Weight: 263.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Benzenoids Aryl fluorides Tertiary carboxylic acid amides Tertiary amines Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary amine - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Amine - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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)

TRPA1 Tclin Transient receptor potential cation channel subfamily A member 1 (4 Activities)

Discover Target: TRPA1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 26.33, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 26.33, Max Conc. mM: 100
• Molecular Weight: 263.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 263.096 Da
• Monoisotopic Mass: 263.096 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 419.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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