CDE-096 - ≥98% , CAS No.1228357-04-7

CAS: 1228357-04-7 Cat. No.: C649438 분자식: C₂₅H₂₀F₃NO₁₂ 분자량: 583.42 PubChem CID: 59350299

GRADE & PURITY ≥98%

Storage

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

Shipped In

Wet ice

개요

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

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

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: 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)
• 이성체 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
• 분자량: 583.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

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