BM 957 , CAS No.1391107-54-2

CAS: 1391107-54-2 Cat. No.: B1423714 PubChem CID: 71456995

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BM 957 is a potent Bcl-2 and Bcl-xL inhibitor , with K i s of 1.2, <1 nM and IC 50 s of 5.4, 6.0 nM respectively.

Specifications

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

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCN1C(=C(C(=C1C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NC(CCN7CCC(CC7)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O)C
• IUPAC Name: 5-(4-chlorophenyl)-1-ethyl-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• InChIKey: WQCBFZDVUJBJNR-RRHRGVEJSA-N
• INCHI: 1S/C52H56ClF3N6O7S3/c1-3-62-35(2)48(51(64)65)49(50(62)36-12-14-38(53)15-13-36)37-8-7-9-42(32-37)61-30-28-60(29-31-61)41-18-16-39(17-19-41)58-72(68,69)45-20-21-46(47(33-45)71(66,67)52(54,55)56)57-40(34-70-44-10-5-4-6-11-44)22-25-59-26-23-43(63)24-27-59/h4-21,32-33,40,43,57-58,63H,3,22-31,34H2,1-2H3,(H,64,65)/t40-/m1/s1
• Isomeric SMILES: CCN1C(=C(C(=C1C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O)C
• PubChem CID: 71456995
• MeSH Entry Terms: 5-(4-chlorophenyl)-1-ethyl-4-(3-(4-(4-(4-(4-(4-hydroxypiperidin-1-yl)-1-(phenylthio)butan-2-ylamino)-3-(trifluoromethylsulfonyl)phenylsulfonamido)phenyl)piperazin-1-yl)phenyl)-2-methyl-1H-pyrrole-3-carboxylic acid;BM-957

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: N-arylpiperazines Phenylpiperazines Aminobenzenesulfonamides Sulfanilides Benzenesulfonyl compounds Aniline and substituted anilines Thiophenol ethers Dialkylarylamines Phenylalkylamines Pyrrole carboxylic acids Alkylarylthioethers Chlorobenzenes Secondary alkylarylamines Organosulfonamides Piperidines Aryl chlorides Vinylogous amides Aminosulfonyl compounds Heteroaromatic compounds Sulfones Secondary alcohols Amino acids Trihalomethanes Trialkylamines Sulfenyl compounds Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organofluorides Alkyl fluorides Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Phenylpiperazine - N-arylpiperazine - Aminobenzenesulfonamide - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Pyrrole-3-carboxylic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Pyrrole-3-carboxylic acid - Thiophenol ether - Aryl thioether - Secondary aliphatic/aromatic amine - Chlorobenzene - Alkylarylthioether - Halobenzene - Piperazine - Benzenoid - Piperidine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Organosulfonic acid amide - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Secondary alcohol - Trihalomethane - Amino acid - Thioether - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organosulfur compound - Amine - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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