BMS 303141 - ≥98% , CAS No.943962-47-8

CAS: 943962-47-8 Cat. No.: B288525 分子式: C₁₉H₁₅Cl₂NO₄S 分子量: 424.3

GRADE & PURITY ≥98%

Synonyms

3,5-Dichloro-2-hydroxy-N-(4-methoxy[1,1'-biphenyl]-3-yl)-benzenesulfonamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

3,5-Dichloro-2-hydroxy-N-(4-methoxy[1,1'-biphenyl]-3-yl)-benzenesulfonamide

仕様と純度

≥98%

生化学的・生理学的メカニズム

ATP citrate lyase (ACL) inhibitor (IC50= 0.13μM for human recombinant ACL); blocks lipid synthesis (IC50= 8μM in HepG2 cells). Displays no cytotoxicity up to a concentration of 50μM. Lowers plasma glucose and triglycerides in a mouse model of hyperlipidem

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 488199424
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488199424
• カノニカル・スマイル: COC1=C(C=C(C=C1)C2=CC=CC=C2)NS(=O)(=O)C3=C(C(=CC(=C3)Cl)Cl)O
• IUPAC Name: 3,5-dichloro-2-hydroxy-N-(2-methoxy-5-phenylphenyl)benzenesulfonamide
• InChIKey: SIIPNDKXZOTLEA-UHFFFAOYSA-N
• INCHI: 1S/C19H15Cl2NO4S/c1-26-17-8-7-13(12-5-3-2-4-6-12)9-16(17)22-27(24,25)18-11-14(20)10-15(21)19(18)23/h2-11,22-23H,1H3
• 異性体SMILES: COC1=C(C=C(C=C1)C2=CC=CC=C2)NS(=O)(=O)C3=C(C(=CC(=C3)Cl)Cl)O
• 分子量: 424.3
• Reaxy-Rn: 11066789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11066789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Anisoles Phenoxy compounds P-chlorophenols Dichlorobenzenes Methoxybenzenes O-chlorophenols Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Sulfanilide - Benzenesulfonamide - Benzenesulfonyl group - Methoxyaniline - Phenoxy compound - Anisole - 2-chlorophenol - Methoxybenzene - 4-halophenol - 1,3-dichlorobenzene - 4-chlorophenol - Phenol ether - 2-halophenol - Halobenzene - Chlorobenzene - Alkyl aryl ether - Phenol - Aryl halide - Organosulfonic acid amide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

関連ターゲット（人間）

ACLY Tclin ATP-citrate synthase (3 Activities)

Discover Target: ACLY

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACACA Tchem Acetyl-CoA carboxylase 1 (794 Activities)

Discover Target: ACACA

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

ACACB Tchem Acetyl-CoA carboxylase 2 (3474 Activities)

Discover Target: ACACB

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

ACLY Tclin ATP-citrate synthase (168 Activities)

Discover Target: ACLY

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

A549 (127892 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 4.24, Max Conc. mM: 10; Solvent:ethanol, Max Conc. mg/mL: 21.21, Max Conc. mM: 50
• 分子量: 424.300 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 423.01 Da
• Monoisotopic Mass: 423.01 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 579.000
• 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