UK 370106 - ≥95%(HPLC) , CAS No.230961-21-4

CAS: 230961-21-4 Cat. No.: U286741 分子式: C₃₅H₄₄N₂O₅ 分子量: 572.73 PubChem CID: 9808181

GRADE & PURITY ≥95%(HPLC)

Synonyms

(βR)-β-[[[(1S)-1-[[[(1S)-2-Methoxy-1-phenylethyl]amino]carbonyl]-2,2-dimethylpropyl]amino]carbonyl]-2-methyl-[1,1'-biphenyl]-4-hexanoic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

(βR)-β-[[[(1S)-1-[[[(1S)-2-Methoxy-1-phenylethyl]amino]carbonyl]-2,2-dimethylpropyl]amino]carbonyl]-2-methyl-[1,1'-biphenyl]-4-hexanoic acid

仕様と純度

≥95%(HPLC)

生化学的・生理学的メカニズム

Highly selective MMP-3 and MMP-12 inhibitor (IC50values are 0.023, 0.042, 1.75, 2.3, 5.8, 30.4, 34.2 and 66.9μM at MMP 3, 12, 8, 13, 7, 9, 2 and 14 respectively.) Inhibits fibronectin cleavage (IC50= 320 nM) and has little effect on keratinocyte migration

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

≥95%(HPLC)

名前と識別子

• カノニカル・スマイル: CC1=C(C=CC(=C1)CCCC(CC(=O)O)C(=O)NC(C(=O)NC(COC)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
• IUPAC Name: (3R)-3-[[(2S)-1-[[(1S)-2-methoxy-1-phenylethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
• InChIKey: NSMABJUGSNPHMN-BHYWQNONSA-N
• INCHI: 1S/C35H44N2O5/c1-24-21-25(19-20-29(24)26-14-8-6-9-15-26)13-12-18-28(22-31(38)39)33(40)37-32(35(2,3)4)34(41)36-30(23-42-5)27-16-10-7-11-17-27/h6-11,14-17,19-21,28,30,32H,12-13,18,22-23H2,1-5H3,(H,36,41)(H,37,40)(H,38,39)/t28-,30-,32-/m1/s1
• 異性体SMILES: CC1=C(C=CC(=C1)CCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](COC)C2=CC=CC=C2)C(C)(C)C)C3=CC=CC=C3
• PubChem CID: 9808181
• 分子量: 572.73

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 N-acyl-alpha amino acids 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: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Valine and derivatives Alpha amino acid amides Biphenyls and derivatives Medium-chain fatty acids Toluenes Amino fatty acids Branched fatty acids N-acyl amines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Biphenyl - Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Toluene - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Fatty acid - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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）

MMP3 Tchem Stromelysin-1 (2 Activities)

Discover Target: MMP3

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

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

Discover Target: MMP14

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）

Mmp13 Matrix metalloproteinase 13 (19 Activities)

Discover Target: Mmp13

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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: 57.27, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 14.32, Max Conc. mM: 25
• 分子量: 572.700 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 15
• Exact Mass: 572.325 Da
• Monoisotopic Mass: 572.325 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 843.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 230961-21-4, the molecular formula is C35H44N2O5, and the molecular weight is 572.73 g/mol. InChIKey NSMABJUGSNPHMN-BHYWQNONSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.