IUPAC name
3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid
SMILES
CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O
Compound class
Anti-Arrhythmia Agents;
Therapeutic area
For Protection against second- phase inflamation in exercise-induced bronchoconstriction and Asthma.
Common name
Cinalukast
IUPAC name
3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid
SMILES
CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=C1)C(O)=O
INCHI
InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
FORMULA
C23H28N2O3S
Common name
Cinalukast
IUPAC name
3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid
Molecular weight
412.545
clogP
5.943
clogS
-5.345
HBond Acceptor
4
HBond Donor
2
Total Polar Surface Area
107.53
Number of Rings
3
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00061 | butyric acid |
|
CCCC(=O)O | 0.0131 |
| FDBF00636 | thiazole |
|
s1cncc1 | 0.0055 |
| FDBF01318 | (2S)-2-methylbutanoic acid |
|
C(C(=O)O)(CC)C | 0.0007 |
| FDBF01320 | N-phenylacetamide |
|
c1(ccccc1)NC(=O)C | 0.0027 |
| FDBF01321 | N-(3-vinylphenyl)formamide |
|
c1(cc(ccc1)C=C)NC=O | 0.0003 |
| FDBF01324 | cyclobutane |
|
C1CCC1 | 0.0017 |
