PF-04745637 - ≥98% , CAS No.1917294-46-2

CAS: 1917294-46-2 Cat. No.: P647453 Molecular Weight: 509.00 PubChem CID: 121304823

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PF-04745637 is a potent and selective TRPA1 antagonist with an IC 50 of 17 nM for human TRPA1

In Vivo

Topically applied PF-04745637 (Compound 8; 50 mg/mL and 100 mg/mL) significantly reduces cinnamaldehyde-mediated flare in rat skin . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:TRPA1 17 nM (IC 50 )

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

PF-04745637 is a potent and selective TRPA1 antagonist with an IC 50 of 17 nM for human TRPA1.

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.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC(C1)(C2=CC=C(C=C2)Cl)C(=O)NCC(CC3=CC=CC=C3)N4CCC(CC4)(C(F)(F)F)O
• IUPAC Name: 1-(4-chlorophenyl)-N-[2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-phenylpropyl]cyclopentane-1-carboxamide
• InChIKey: PAEBEJVPSADOMC-UHFFFAOYSA-N
• INCHI: 1S/C27H32ClF3N2O2/c28-22-10-8-21(9-11-22)25(12-4-5-13-25)24(34)32-19-23(18-20-6-2-1-3-7-20)33-16-14-26(35,15-17-33)27(29,30)31/h1-3,6-11,23,35H,4-5,12-19H2,(H,32,34)
• Isomeric SMILES: C1CCC(C1)(C2=CC=C(C=C2)Cl)C(=O)NCC(CC3=CC=CC=C3)N4CCC(CC4)(C(F)(F)F)O
• PubChem CID: 121304823
• Molecular Weight: 509.00

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Phenylacetamides Chlorobenzenes Aralkylamines Piperidines Aryl chlorides Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Fluorohydrins Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylacetamide - Amphetamine or derivatives - Aralkylamine - Halobenzene - Chlorobenzene - Piperidine - Aryl halide - Aryl chloride - Tertiary alcohol - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Halohydrin - Fluorohydrin - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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 (3 Activities)

Discover Target: TRPA1

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

Associated Targets(non-human)

Rattus norvegicus (775804 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

• Solubility: DMSO : 125 mg/mL (245.58 mM; Need ultrasonic)
• Molecular Weight: 509.000 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 508.21 Da
• Monoisotopic Mass: 508.21 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 691.000
• 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