BI-6C9 - Moligand™, ≥95% , CAS No.791835-21-7

CAS: 791835-21-7 Cat. No.: B343462 Molecular Weight: 471.59

GRADE & PURITY Moligand™, ≥95%

Synonyms

N-[4-[(4-Aminophenyl)thio]phenyl]-4-[[(4-methoxyphenyl)sulfonyl]amino]-Butanamide | N-(4-((4-Aminophenyl)thio)phenyl)-4-(4-methoxyphenylsulfonamido)butanamide | C23H25N3O4S2 | N-[4-(4-aminophenyl)sulfanylphenyl]-4-[(4-methoxyphenyl)sulfonylamino]butanamid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

BI-6C9 ( N-[4-[(4-Aminophenyl)thio]phenyl]-4-[[(4-methoxyphenyl)sulfonyl]amino]-Butanamide) is a tBid inhibitor that possesses antiapoptotic properties.

Specifications

Synonyms

N-[4-[(4-Aminophenyl)thio]phenyl]-4-[[(4-methoxyphenyl)sulfonyl]amino]-Butanamide | N-(4-((4-Aminophenyl)thio)phenyl)-4-(4-methoxyphenylsulfonamido)butanamide | C23H25N3O4S2 | N-[4-(4-aminophenyl)sulfanylphenyl]-4-[(4-methoxyphenyl)sulfonylamino]butanamid

Specifications & Purity

Moligand™, ≥95%

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)N
• IUPAC Name: N-[4-(4-aminophenyl)sulfanylphenyl]-4-[(4-methoxyphenyl)sulfonylamino]butanamide
• InChIKey: LCFUJBSKPDPGKO-UHFFFAOYSA-N
• INCHI: 1S/C23H25N3O4S2/c1-30-19-8-14-22(15-9-19)32(28,29)25-16-2-3-23(27)26-18-6-12-21(13-7-18)31-20-10-4-17(24)5-11-20/h4-15,25H,2-3,16,24H2,1H3,(H,26,27)
• Isomeric SMILES: COC1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)N
• Molecular Weight: 471.59
• Reaxy-Rn: 12641490
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12641490&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Diarylthioethers Benzenesulfonamides Anilides Benzenesulfonyl compounds Thiophenol ethers Aniline and substituted anilines Anisoles Methoxybenzenes N-arylamides Phenoxy compounds Alkyl aryl ethers Fatty amides Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Sulfenyl compounds Primary amines Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Diarylthioether - Benzenesulfonamide - Benzenesulfonyl group - Anilide - Phenoxy compound - Aryl thioether - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Thiophenol ether - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Organosulfonic acid amide - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Sulfenyl compound - Thioether - Ether - Primary amine - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO: 24 mg/mL
• Molecular Weight: 471.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 471.129 Da
• Monoisotopic Mass: 471.129 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 661.000
• 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