Bms-929075 , CAS No.1217338-97-0

CAS: 1217338-97-0 Cat. No.: B1028542 PubChem CID: 59275404

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C(=O)NC2(CC2)C3=NC=CC=N3)C4=C(C5=C(C=C4)OC(=C5C(=O)NC)C6=CC=C(C=C6)F)F
• IUPAC Name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• InChIKey: LZAUGCMVNLZVJV-UHFFFAOYSA-N
• INCHI: 1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)
• Isómeros SMILES: CC1=C(C=C(C=C1)C(=O)NC2(CC2)C3=NC=CC=N3)C4=C(C5=C(C=C4)OC(=C5C(=O)NC)C6=CC=C(C=C6)F)F
• CAS alternativo: 1217338-97-0
• PubChem CID: 59275404

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: Linear diarylheptanoids Lignans, neolignans and related compounds 2-phenylbenzofurans p-Toluamides Benzamides Benzoyl derivatives Furan-3-carboxylic acid and derivatives Fluorobenzenes Aryl fluorides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - Linear 1,7-diphenylheptane skeleton - Neolignan skeleton - 2-phenylbenzofuran - Phenylbenzofuran - P-toluamide - Toluamide - Benzamide - Benzoic acid or derivatives - Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Benzoyl - Toluene - Halobenzene - Fluorobenzene - Aryl halide - Pyrimidine - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 538.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 538.182 Da
• Monoisotopic Mass: 538.182 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 920.000
• 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