CU CPT 4a - ≥98%(HPLC) , CAS No.1279713-77-7

CAS: 1279713-77-7 Cat. No.: C286868 分子式: C₁₈H₁₃ClFNO₃S 分子量: 377.82

GRADE & PURITY ≥98%(HPLC)

Synonyms

EC-000.2521 | CUCPT4a | CU-CPT-4a | TLR3-IN-1 | DTXSID301336697 | HY-108473 | (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid | IAASQMCXDRISAV-CYBMUJFWSA-N | CU CPT 4a | NCGC00379226-01 | MS-26156 | SCHEMBL11951242 | (

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Product description

CU-CPT 4a (TLR3-IN-1) is a potent, highly selective TLR3 signaling inhibitor. CU-CPT 4a represses the expression of downstream signaling pathways mediated by the TLR3/dsRNA complex, including TNF-α and IL-1β .

Specifications

同義語

EC-000.2521 | CUCPT4a | CU-CPT-4a | TLR3-IN-1 | DTXSID301336697 | HY-108473 | (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid | IAASQMCXDRISAV-CYBMUJFWSA-N | CU CPT 4a | NCGC00379226-01 | MS-26156 | SCHEMBL11951242 | (

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Selective TLR3 inhibitor (IC50= 3.44μM in RAW 264.7 cells); suppresses downstream signaling pathways mediated by the TLR3/dsRNA complex, inhibiting TNF-αand IL-1βproduction in whole cells. Reduces death of crypt cells and improves gastrointestinal syndrom

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。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 528763830
• カノニカル・スマイル: C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
• IUPAC Name: (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
• InChIKey: IAASQMCXDRISAV-CYBMUJFWSA-N
• INCHI: 1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1
• 異性体SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl
• 分子量: 377.82
• Reaxy-Rn: 51758194
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=51758194&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Phenylpropanoic acids Amphetamines and derivatives 1-benzothiophenes Thiophene carboxamides 2-heteroaryl carboxamides Aryl chlorides Aryl fluorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - 3-phenylpropanoic-acid - Amphetamine or derivatives - Benzothiophene - 1-benzothiophene - 2-heteroaryl carboxamide - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Benzenoid - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Thiophene - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

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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: 37.78, Max Conc. mM: 100
• 分子量: 377.800 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 377.029 Da
• Monoisotopic Mass: 377.029 Da
• Topological Polar Surface Area: 94.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 503.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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