| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 24 | Yes |
Popular Name: Etoricoxib Etoricoxib
Find On: PubMed — Wikipedia — Google
CAS Numbers: 202409-33-4 , [202409-33-4]
2,3'-Bipyridine, 5-chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-
202409-33-4; C11718; Etoricoxib; L791456
202409-33-4; D03710; Etoricoxib (USAN/INN)
5-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)pyridine
5-Chloro-3-(4-methanesulfonyl-phenyl)-6'-methyl-[2,3']bipyridinyl
5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine
5-Chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine
5-chloro-6'-methyl-3-(p-(methylsulfonyl)phenyl)-2,3'-bipyridine; Etoricoxib; L791456
5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.01 | 6.23 | -12.54 | 0 | 4 | 0 | 60 | 358.85 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.28e-03 g/l | DrugBank-approved |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MK14-1-E | MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 530 | 0.37 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 810 | 0.36 | Binding ≤ 10μM |
| Z102213-1-O | Blood (cluster #1 Of 2), Other | Other | 1100 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 347 | 0.38 | Binding ≤ 1μM |
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 530 | 0.37 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1100 | 0.35 | Binding ≤ 10μM |
| MK14_HUMAN | Q16539 | MAP Kinase P38 Alpha, Human | 530 | 0.37 | Binding ≤ 10μM |
| Z102213 | Z102213 | Blood | 1100 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| activated TAK1 mediates p38 MAPK activation | |
| Activation of PPARGC1A (PGC-1alpha) by phosphorylation | |
| Activation of the AP-1 family of transcription factors | |
| ADP signalling through P2Y purinoceptor 1 | |
| CDO in myogenesis | |
| DSCAM interactions | |
| ERK/MAPK targets | |
| KSRP destabilizes mRNA | |
| Nicotinamide salvaging | |
| NOD1/2 Signaling Pathway | |
| Oxidative Stress Induced Senescence | |
| p38MAPK events | |
| Platelet sensitization by LDL | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| VEGFA-VEGFR2 Pathway |
