JYL1421 - Moligand™ , Channel blocker of TRPV1, CAS No.401907-26-4, Channel blocker of TRPV1

CAS: 401907-26-4 Cat. No.: J342102 Molecular Weight: 423.57

GRADE & PURITY Moligand™

Synonyms

AKOS037643424 | GTPL4230 | A900411 | Y6TH2I6W99 | N-[4-[[[[[[4-(1,1-dimethylethyl)phenyl]methyl]amino]thioxomethyl]amino]methyl]-2-fluorophenyl]-methanesulfonamide | PDSP1_000311 | HY-100668 | N-(4-t-butylbenzyl)-N'-[3-fluoro-4-(methylsulfonylamino)benzyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS037643424 | GTPL4230 | A900411 | Y6TH2I6W99 | N-[4-[[[[[[4-(1, 1-dimethylethyl)phenyl]methyl]amino]thioxomethyl]amino]methyl]-2-fluorophenyl]-methanesulfonamide | PDSP1_000311 | HY-100668 | N-(4-t-butylbenzyl)-N'-[3-fluoro-4-(methylsulfonylamino)benzyl

Specifications & Purity

Moligand™

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

CHANNEL BLOCKER

Mechanism of action

Channel blocker of TRPV1

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NS(=O)(=O)C)F
• IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]thiourea
• InChIKey: DUHBVFMCIJLUJX-UHFFFAOYSA-N
• INCHI: 1S/C20H26FN3O2S2/c1-20(2,3)16-8-5-14(6-9-16)12-22-19(27)23-13-15-7-10-18(17(21)11-15)24-28(4,25)26/h5-11,24H,12-13H2,1-4H3,(H2,22,23,27)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=CC(=C(C=C2)NS(=O)(=O)C)F
• Molecular Weight: 423.57
• Reaxy-Rn: 9583894
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9583894&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Phenylpropanes Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Aminosulfonyl compounds Thioureas Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Phenylpropane - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Thiourea - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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)

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (4 Activities)

Discover Target: TRPV1

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 423.600 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 423.145 Da
• Monoisotopic Mass: 423.145 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 608.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1