BMS-564929 - ≥96% , CAS No.627530-84-1

CAS: 627530-84-1 Cat. No.: B126099 Molecular Weight: 305.72 EC Number: 806-265-6

GRADE & PURITY ≥96%

Synonyms

2-Chloro-3-methyl-4-[(7R,7aS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile, analytical standard | 8NH | MS-24420 | 2-Chloro-4-[(7r,7as)-7-Hydroxy-1,3-Dioxotetrahydro-1h-Pyrrolo[1,2-C]imidazol-2(3h)-Yl]-3-Methylbenzonitril

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Chloro-3-methyl-4-[(7R, 7aS)-tetrahydro-7-hydroxy-1, 3-dioxo-1H-pyrrolo[1, 2-c]imidazol-2(3H)-yl]benzonitrile, analytical standard | 8NH | MS-24420 | 2-Chloro-4-[(7r, 7as)-7-Hydroxy-1, 3-Dioxotetrahydro-1h-Pyrrolo[1, 2-C]imidazol-2(3h)-Yl]-3-Methylbenzonitril

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

Highly potent and selective androgen receptor (AR) agonist (EC50= 0.44 nM). Exhibits selectivity for ARs over estrogen, glucocorticoid and mineralocorticoid receptors and no significant binding to steroid hormone binding globulin or aromatase. Also exhibi

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

AGONIST

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1Cl)C#N)N2C(=O)C3C(CCN3C2=O)O
• IUPAC Name: 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
• InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
• INCHI: 1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
• Isomeric SMILES: CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
• Molecular Weight: 305.72
• Reaxy-Rn: 41614917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41614917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Benzonitriles Toluenes N-acyl ureas Chlorobenzenes Aryl chlorides Pyrrolidines Dicarboximides Secondary alcohols Azacyclic compounds Nitriles Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylhydantoin - Phenylimidazolidine - Alpha-amino acid or derivatives - Benzonitrile - Chlorobenzene - Ureide - Toluene - Halobenzene - N-acyl urea - Benzenoid - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Pyrrolidine - Dicarboximide - Carbonic acid derivative - Urea - Secondary alcohol - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety 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

Associated Targets(Human)

AR Tclin Androgen receptor (7 Activities)

Discover Target: AR

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 30.57, Max Conc. mM: 100
• Molecular Weight: 305.710 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 305.057 Da
• Monoisotopic Mass: 305.057 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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