BH3I-1 - 10mM in DMSO , CAS No.300817-68-9

CAS: 300817-68-9 Cat. No.: B423092 Formule: C₁₅H₁₄BrNO₃S₂ Poids moléculaire: 400.3 Numéro CE: 636-911-0

GRADE & PURITY 10mM in DMSO

Synonyms

2-[5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butyric acid | HY-100383 | Probes1_000085 | 2-[5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]-3-methylbutanoic acid | 5-[(4-bromophenyl)methylene]-a-(1-methylethyl)-4-oxo-2-thiox

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

BH3I-1 is a cell permeable BH3 mimetic that binds to Bcl-x|L|. BH3I-1 is an inhibitor of Bcl-x|L|.

Specifications

Synonymes

2-[5-(4-Bromo-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-3-methyl-butyric acid | HY-100383 | Probes1_000085 | 2-[5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl]-3-methylbutanoic acid | 5-[(4-bromophenyl)methylene]-a-(1-methylethyl)-4-oxo-2-thiox

Spécifications et pureté

10mM in DMSO

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

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

Propriétés du produit

• pKa: pKₐ: 3.65 (Predicted)
• Ki Data: Apoptosis regulator Bcl-W: Ki= 124 μM (human); Apoptosis regulator Bcl-2: Ki= 43.4 μM (human)

Noms et identifiants

• Pubchem Sid: 528763419
• Sourires canoniques: CC(C)C(C(=O)O)N1C(=O)C(=CC2=CC=C(C=C2)Br)SC1=S
• IUPAC Name: 2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• InChIKey: COHIEJLWRGREHV-YRNVUSSQSA-N
• INCHI: 1S/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7+
• Isomères SMILES: CC(C)C(C(=O)O)N1C(=O)/C(=C\C2=CC=C(C=C2)Br)/SC1=S
• WGK Allemagne: 3
• Poids moléculaire: 400.3
• Reaxy-Rn: 19542621
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19542621&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Bromobenzenes Thiazolidinethiones Aryl bromides Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Thiazolidine - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Cibles associées (humaines)

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: n20D1.70 (Predicted)
• Point d'ébullition (°C): 535.24° C at 760 mmHg (Predicted)
• Poids moléculaire: 400.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 398.96 Da
• Monoisotopic Mass: 398.96 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 513.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1