IUPAC name
5-chloro-3-(4-methanesulfonylphenyl)-2-(6-methylpyridin-3-yl)pyridine
SMILES
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
Compound class
Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Coxibs; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the treatment of rheumatoid arthritis, osteoarthritis, ankylosing spondylitis, chronic low back pain, acute pain and gout.
Common name
Etoricoxib
IUPAC name
5-chloro-3-(4-methanesulfonylphenyl)-2-(6-methylpyridin-3-yl)pyridine
SMILES
CC1=NC=C(C=C1)C1=C(C=C(Cl)C=N1)C1=CC=C(C=C1)S(C)(=O)=O
INCHI
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
FORMULA
C18H15ClN2O2S
Common name
Etoricoxib
IUPAC name
5-chloro-3-(4-methanesulfonylphenyl)-2-(6-methylpyridin-3-yl)pyridine
Molecular weight
358.842
clogP
4.409
clogS
-6.594
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
59.92
Number of Rings
3
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00317 | (dihydroxy-λ3-sulfanyl)methane |
|
C[S](O)O | 0.0141 |
| FDBF00361 | 2-methylpyridine |
|
n1c(cccc1)C | 0.0058 |
| FDBF00381 | methylsulfonylbenzene |
|
c1(ccccc1)S(=O)(=O)C | 0.0014 |
| FDBF00875 | 3-chloropyridine |
|
Clc1cccnc1 | 0.0048 |
| FDBF03128 | 3-chloro-5-(4-methylsulfonylphenyl)pyridine |
|
c1(ccc(cc1)S(=O)(=O)C)c2cc(cnc2)Cl | 0.0003 |
