COX-2-IN-71
COX-2-IN-71 is a selective cyclooxygenase-2 (COX-2) inhibitor with an IC50 of 0.18 μM, and shows relatively weak inhibitory activity against COX-1 with an IC50 of 65.0 μM. COX-2-IN-71 is predicted to possess favorable drug-likeness, high gastrointestinal absorption, and compliance with Lipinski's rule of five. COX-2-IN-71 can be used for research on inflammatory diseases.
Nur für Forschungszwecke. Wir verkaufen nicht an Patienten.
- Formel: C19H20N4O3S
- Molecular Weight:384.45
-
Speicherung:
Please store the product under the recommended conditions in the Certificate of Analysis.
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
-
Biologische Aktivität
-
Chemical Information
- Reinheit & Dokumentation
- Verweise
-
Help & FAQs
Biologische Aktivität
Beschreibung
IC50 & Target
[1]|
COX-2 0.18 μM (IC50) |
COX-1 65 μM (IC50) |
In Vitro
COX-2-IN-71 (Compound 3a) (0.1-100 μM; 5 min) is a potent and selective COX-2 inhibitor in cell-free enzyme assays, with COX-2 and COX-1 IC50 values of 0.18 and 65 μM, respectively, and a selectivity index of 361.1[1].
COX-2-IN-71 forms three hydrogen bonds (Gln192, Ser353, Phe518), one cation-π interaction (Arg120), and one π-π interaction (Tyr355) with the COX-2 active site, as shown by molecular docking[1].
COX-2-IN-71 (100 ns) shows a stable binding mode in molecular dynamics simulations, with the protein RMSD maintained at 2.2-2.7 Å[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only. .
Chemical Information
-
Molecular Weight 384.45
-
Formel C19H20N4O3S
-
SMILES
CC1=CC=CC(N2OC[C@@H](N3C=CN=C3)[C@@H]2C4=CC=C(S(=O)(N)=O)C=C4)=C1
-
Versand
Room temperature in continental US; may vary elsewhere.
-
Speicherung
Please store the product under the recommended conditions in the Certificate of Analysis.
Reinheit & Dokumentation
Verweise
Calculators
Konzentration (Stammlösung) × Volumen (Stammlösung) = Konzentration (Ziellösung) × Volumen (Ziellösung)
COX-2-IN-71 Related Classifications
HY-189395 Related Classifications
Powered by Bioz