BMS-833923 - Moligand™, ≥98% , Smoothened homolog antagonist, CAS No.1059734-66-5, Smoothened homolog antagonist

CAS: 1059734-66-5 Cat. No.: B126389 Formule: C₃₀H₂₇N₅O Poids moléculaire: 473.57

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-(2-methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide. | Q27075373 | BCP07837 | SW219814-1 | GTPL8202 | 41J7ZJ239R | Benzamide, N-[2-methyl-5-[(methylamino)methyl]phenyl]-4-[(4-phenyl-2-quinazolinyl)amino]- | MFCD25976660

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

N-(2-methyl-5-((methylamino)methyl)phenyl)-4-((4-phenylquinazolin-2-yl)amino)benzamide. | Q27075373 | BCP07837 | SW219814-1 | GTPL8202 | 41J7ZJ239R | Benzamide, N-[2-methyl-5-[(methylamino)methyl]phenyl]-4-[(4-phenyl-2-quinazolinyl)amino]- | MFCD25976660

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Description:
IC50 Value: 6-35 nM [1]
BMS-833923 (or XL-139) is an orally bioavailable small-molecule SMO (Smoothened) inhibitor with potential antineoplastic activity. SMO antagonist BMS-833923 inhibits the sonic hedgehog (SHH) pathway protein S

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

ANTAGONIST

Mécanisme d'action

Smoothened homolog antagonist

Note

Toxic, refer to SDS for further information . Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥98%

Propriétés du produit

• ALogP: 5.7

Noms et identifiants

• Pubchem Sid: 504771627
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771627
• Sourires canoniques: CC1=C(C=C(C=C1)CNC)NC(=O)C2=CC=C(C=C2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5
• IUPAC Name: N-[2-methyl-5-(methylaminomethyl)phenyl]-4-[(4-phenylquinazolin-2-yl)amino]benzamide
• InChIKey: KLRRGBHZCJLIEL-UHFFFAOYSA-N
• INCHI: 1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)
• Isomères SMILES: CC1=C(C=C(C=C1)CNC)NC(=O)C2=CC=C(C=C2)NC3=NC4=CC=CC=C4C(=N3)C5=CC=CC=C5
• Poids moléculaire: 473.57
• Reaxy-Rn: 18466785
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18466785&ln=

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: Phenylpyrimidines Quinazolinamines Benzamides Phenylmethylamines Aniline and substituted anilines Benzoyl derivatives Benzylamines Toluenes Aminopyrimidines and derivatives Aralkylamines Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - 4-phenylpyrimidine - Quinazolinamine - Quinazoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Aminopyrimidine - Aralkylamine - Toluene - Pyrimidine - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic 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 95 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Poids moléculaire: 473.600 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 473.222 Da
• Monoisotopic Mass: 473.222 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 689.000
• 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