Enzalutamide carboxylic acid - ≥98% , CAS No.1242137-15-0

CAS: 1242137-15-0 Cat. No.: E650376 Molecular Weight: 451.39 PubChem CID: 46898522

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro- | MDV3100 carboxylic acid | 4-[3-(4-cyano-3-trifluoromethyl-phenyl)-5,5-dimethyl-4-oxo-2-thioxo-imidazolidin-1-yl]-2-fluoro-benzoic acid | MFCD2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Enzalutamide carboxylic acid (MDV3100 carboxylic acid) is an inactive metabolite of Enzalutamide (MDV3100). Enzalutamide is an androgen receptor (AR) antagonist.

In Vitro

Enzalutamide is converted into its major metabolites, N-desmethyl enzalutamide and carboxylic acid enzalutamide, by cytochrome P450 (CYP) 3A4/5 and CYP2C8, respectively. N-desmethyl enzalutamide has clinically relevant anti-androgen capacities similar to enzalutamide, whereas carboxylic acid enzalutamide is inactive. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Synonyms

Benzoic acid, 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5, 5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl)-2-fluoro- | MDV3100 carboxylic acid | 4-[3-(4-cyano-3-trifluoromethyl-phenyl)-5, 5-dimethyl-4-oxo-2-thioxo-imidazolidin-1-yl]-2-fluoro-benzoic acid | MFCD2

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Enzalutamide carboxylic acid (MDV3100 carboxylic acid) is an inactive metabolite of Enzalutamide (MDV3100). Enzalutamide is an androgen receptor (AR) antagonist.

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoic acid
• InChIKey: MECDPCCFIDQBBP-UHFFFAOYSA-N
• INCHI: 1S/C20H13F4N3O3S/c1-19(2)17(30)26(11-4-3-10(9-25)14(7-11)20(22,23)24)18(31)27(19)12-5-6-13(16(28)29)15(21)8-12/h3-8H,1-2H3,(H,28,29)
• Isomeric SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)O)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
• PubChem CID: 46898522
• Molecular Weight: 451.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Trifluoromethylbenzenes 2-halobenzoic acids Alpha amino acids and derivatives N-phenylthioureas Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzonitriles Benzoyl derivatives Fluorobenzenes Aryl fluorides Imidazolidinones Vinylogous halides Amino acids Tertiary amines Thioureas Nitriles Azacyclic compounds Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - N-phenylthiourea - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzonitrile - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidazolidinone - Vinylogous halide - Thiourea - Tertiary amine - Amino acid - Amino acid or derivatives - Nitrile - Carbonitrile - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Hydrocarbon derivative - Carbonyl group - Alkyl halide - Alkyl fluoride - Cyanide - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (276.92 mM; Need ultrasonic)
• Molecular Weight: 451.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 451.061 Da
• Monoisotopic Mass: 451.061 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 824.000
• 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