GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

DSMXVSGJIDFLKP-UHFFFAOYSA-N | EX-A539 | N-((1-((4-chlorophenyl)amino)-1-oxopropan-2-yl)oxy)-3,5-bis(trifluoromethyl)benzamide | N-[2-[(4-Chlorophenyl)amino]-1-meth yl-2-oxoethoxy]-3,5-bis(trifluoromethyl)benzamide | N-[2-[(4-Chlorophenyl)amino]-1-methyl-2

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DSMXVSGJIDFLKP-UHFFFAOYSA-N | EX-A539 | N-((1-((4-chlorophenyl)amino)-1-oxopropan-2-yl)oxy)-3, 5-bis(trifluoromethyl)benzamide | N-[2-[(4-Chlorophenyl)amino]-1-meth yl-2-oxoethoxy]-3, 5-bis(trifluoromethyl)benzamide | N-[2-[(4-Chlorophenyl)amino]-1-methyl-2

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

Rho/SRF pathway inhibitor; stimulates apoptosis of a melanoma cell line overexpressing RhoC (A375M2). Suppresses Rho-dependent invasion of PC-3 prostate cancer cellsin vitroand inhibits lysophosphatidic acid-induced DNA synthesis in PC-3 prostate cancer c

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 504760945
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760945
• Canonical Smiles: CC(C(=O)NC1=CC=C(C=C1)Cl)ONC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: N-[1-(4-chloroanilino)-1-oxopropan-2-yl]oxy-3,5-bis(trifluoromethyl)benzamide
• InChIKey: DSMXVSGJIDFLKP-UHFFFAOYSA-N
• INCHI: 1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)
• Isomeric SMILES: CC(C(=O)NC1=CC=C(C=C1)Cl)ONC(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• Molecular Weight: 454.75
• Reaxy-Rn: 12749632
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12749632&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids and derivatives Anilides N-arylamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Anilide - Benzoyl - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organopnictogen compound - Organochloride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

A-375 (9258 Activities)

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

PC-3 (62116 Activities)

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

SK-MEL-28 (48833 Activities)

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

WI-38 (2654 Activities)

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 45.48, Max Conc. mM: 100
• Sensitivity: heat sensitive
• Molecular Weight: 454.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 454.052 Da
• Monoisotopic Mass: 454.052 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 586.000
• 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