CDE-096 - ≥98% , CAS No.1228357-04-7

CAS: 1228357-04-7 Cat. No.: C649438 分子式: C₂₅H₂₀F₃NO₁₂ 分子量: 583.42 PubChem CID: 59350299

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

概要

CDE-096 is a potent inhibitor of PAI-1. CDE-096 prevents PAI-1 from inactivating tPA and uPA with similar potency ( IC 50 =30 and 25 nM, respectively) and is active against glycosylated PAI-1 , as well as PAI-1 derived from several species (IC 50 =19, 22 and 18 nM for murine, rat, and Porcine PAI-1 , respectively).

In Vitro

CDE-096 is active against both free PAI-1 and vitronectin-bound PAI-1. CDE-096 binds to PAI-1 with nanomolar affinity and induces conformational changes that prevent binding to both proteases and vitronectin. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

CDE-096 is a potent inhibitor of PAI-1 . CDE-096 prevents PAI-1 from inactivating tPA and uPA with similar potency ( IC 50 =30 and 25 nM, respectively) and is active against glycosylated PAI-1 , as well as PAI-1 derived from several species (IC 50 =19, 22

保管条件

Store at 2-8°C,Protected from light,Desiccated

入荷

Wet ice

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%

名前と識別子

カノニカル・スマイル

C1=CC(=CC(=C1)OC(=O)NCC(COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C(F)(F)F

IUPAC Name

[3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate

InChIKey

OXWKLJPAKUDPJY-UHFFFAOYSA-N

INCHI

1S/C25H20F3NO12/c26-25(27,28)13-2-1-3-14(8-13)41-24(38)29-9-15(40-23(37)12-6-18(32)21(35)19(33)7-12)10-39-22(36)11-4-16(30)20(34)17(31)5-11/h1-8,15,30-35H,9-10H2,(H,29,38)

異性体SMILES

C1=CC(=CC(=C1)OC(=O)NCC(COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C(F)(F)F

PubChem CID

59350299

分子量

583.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives
            • Level7 Galloyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Gallic acid and derivatives
• Direct Parent: Galloyl esters
• Alternative Parents: p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters Trifluoromethylbenzenes Pyrogallols and derivatives Phenoxy compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbamate esters Carboxylic acid esters Polyols Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Galloyl ester - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Trifluoromethylbenzene - Benzenetriol - Pyrogallol derivative - Phenoxy compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Polyol - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
• 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (171.40 mM; Need ultrasonic)