BH3I-1 - ≥97% , CAS No.300817-68-9

CAS: 300817-68-9 Cat. No.: B343322 분자식: C₁₅H₁₄BrNO₃S₂ 분자량: 400.3 EC 번호: 636-911-0

GRADE & PURITY ≥97%

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 -20°C

Shipped In

Ice chest + Ice pads

개요

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

Specifications

동의어

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

사양 및 순도

≥97%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥97%

제품 특성

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

이름과 식별자

• Pubchem Sid: 504763999
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763999
• 정식 스마일: 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+
• 이성체 SMILES: CC(C)C(C(=O)O)N1C(=O)/C(=C\C2=CC=C(C=C2)Br)/SC1=S
• WGK 독일: 3
• 분자량: 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
    • 분류 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
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO, ethanol, and NaOH (34 mM). Insoluble in water.
• 굴절률: n20D1.70 (Predicted)
• 끓는점(°C): 535.24° C at 760 mmHg (Predicted)
• 분자량: 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