TR 14035 - ≥98%(HPLC) , CAS No.232271-19-1

CAS: 232271-19-1 Cat. No.: T287557 분자식: C₂₄H₂₁Cl₂NO₅ 분자량: 474.33 PubChem CID: 9912743

GRADE & PURITY ≥98%(HPLC)

Synonyms

(2S)-2-((2,6-DICHLOROBENZOYL)AMINO)-3-(4-(2,6-DIMETHOXYPHENYL)PHENYL)PROPANOIC ACID | (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid | N-(2,6-Dichlorobenzoyl)-4-(2',6'-bismethoxyphenyl)phenylalanine | (1,1'-Biphenyl)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

(2S)-2-((2,6-DICHLOROBENZOYL)AMINO)-3-(4-(2,6-DIMETHOXYPHENYL)PHENYL)PROPANOIC ACID | (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid | N-(2,6-Dichlorobenzoyl)-4-(2',6'-bismethoxyphenyl)phenylalanine | (1,1'-Biphenyl)-

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

Potent integrin α4β7and α4β1antagonist (IC50values are 7 and 87 nM, respectively). Inhibits binding of HEK 293 cells to osteopontin forms. Orally bioavailable.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 504765083
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765083
• 정식 스마일: COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
• InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
• INCHI: 1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
• 이성체 SMILES: COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
• PubChem CID: 9912743
• 분자량: 474.33

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Hippuric acids N-acyl-alpha amino acids Biphenyls and derivatives Phenylpropanoic acids 2-halobenzoic acids and derivatives Amphetamines and derivatives Dimethoxybenzenes Anisoles Benzoyl derivatives Phenoxy compounds Dichlorobenzenes Alkyl aryl ethers Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Biphenyl - 3-phenylpropanoic-acid - Amphetamine or derivatives - M-dimethoxybenzene - Dimethoxybenzene - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Methoxybenzene - Anisole - Benzoyl - 1,3-dichlorobenzene - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: 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

관련 대상(인간)

ITGB1 Tclin Integrin alpha-4/beta-1 (2269 Activities)

Discover Target: ITGB1

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

ITGA4 Tclin Integrin alpha-4/beta-7 (610 Activities)

Discover Target: ITGA4

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

ITGB1 Tclin Integrin alpha-V/beta-1 (222 Activities)

Discover Target: ITGB1

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 47.43, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 9.49, Max Conc. mM: 20
• 분자량: 474.300 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 473.08 Da
• Monoisotopic Mass: 473.08 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 606.000
• 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