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

CAS: 627530-84-1 Cat. No.: B126099 Summenformel: C₁₄H₁₂ClN₃O₃ Molekulargewicht: 305.72 EG-Nummer: 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

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥96%

Biochemische und physiologische Mechanismen

Hochwirksamer und selektiver Agonist des Androgenrezeptors (AR) (EC50= 0,44 nM). Zeigt Selektivität für ARs gegenüber Östrogen-, Glukokortikoid- und Mineralokortikoidrezeptoren und keine signifikante Bindung an steroidhormonbindendes Globulin oder Aromata

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

AGONIST

Reinheit

≥96%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
• Molekulargewicht: 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
    • Klasse Azolidines
      • Subclass Imidazolidines
        • Ebene5 Imidazolidinones
          • Ebene6 Imidazolidinediones
            • Ebene7 Hydantoins
              • Ebene8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 30.57, Max Conc. mM: 100
• Molekulargewicht: 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