VU6012962 - Moligand™,≥98% , CAS No.2313526-86-0

CAS: 2313526-86-0 Cat. No.: V650842 Formule: C₂₁H₁₉F₃N₄O₄ Poids moléculaire: 448.40

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

VU6012962 is a CNS-penetrant metabotropic glutamate receptor 7 negative allosteric modulator (mGlu7 NAM) with an IC50 of 347 nM.

Specifications

Spécifications et pureté

Moligand™,≥98%

Mécanismes biochimiques et physiologiques

VU6012962 is a CNS-penetrant metabotropic glutamate receptor 7 negative allosteric modulator ( mGlu 7 NAM) with an IC 50 of 347 nM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

MODULATOR

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)OC(F)(F)F)N3C=NC=N3)OCC4CC4
• IUPAC Name: 4-(cyclopropylmethoxy)-3-methoxy-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]benzamide
• InChIKey: IQNLJJLZIVCGFI-UHFFFAOYSA-N
• INCHI: 1S/C21H19F3N4O4/c1-30-19-8-14(4-7-18(19)31-10-13-2-3-13)20(29)27-16-9-15(32-21(22,23)24)5-6-17(16)28-12-25-11-26-28/h4-9,11-13H,2-3,10H2,1H3,(H,27,29)
• Isomères SMILES: COC1=C(C=CC(=C1)C(=O)NC2=C(C=CC(=C2)OC(F)(F)F)N3C=NC=N3)OCC4CC4
• Poids moléculaire: 448.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenyl-1,2,4-triazoles Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Heteroaromatic compounds Trihalomethanes Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenyl-1,2,4-triazole - Phenyltriazole - Benzoic acid or derivatives - Benzamide - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Trihalomethane - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 125 mg/mL (278.77 mM; Need ultrasonic)
• Poids moléculaire: 448.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 448.136 Da
• Monoisotopic Mass: 448.136 Da
• Topological Polar Surface Area: 87.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 637.000
• 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