IUPAC name
cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate
SMILES
COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
Compound class
Anti-Asthmatic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the prophylaxis and chronic treatment of asthma.
Common name
Zafirlukast
IUPAC name
cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate
SMILES
COC1=C(CC2=CN(C)C3=C2C=C(NC(=O)OC2CCCC2)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
INCHI
InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
FORMULA
C31H33N3O6S
Common name
Zafirlukast
IUPAC name
cyclopentyl N-[3-({2-methoxy-4-[(2-methylbenzenesulfonyl)carbamoyl]phenyl}methyl)-1-methyl-1H-indol-5-yl]carbamate
Molecular weight
575.675
clogP
4.187
clogS
-7.688
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
115.73
Number of Rings
5
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00211 | anisole |
|
COc1ccccc1 | 0.0423 |
| FDBF00631 | 1-methoxy-2-methyl-benzene |
|
COc1c(cccc1)C | 0.0031 |
| FDBF01237 | cyclopentyl carbamate |
|
C1(CCCC1)OC(=O)N | 0.0003 |
| FDBF01238 | (1-methylindol-5-yl)carbamic acid |
|
n1(c2c(cc1)cc(cc2)NC(=O)O)C | 0.0003 |
| FDBF01239 | 1,3-dimethylindole |
|
Cc1c2c(n(c1)C)cccc2 | 0.0003 |
| FDBF01240 | (1,3-dimethylindol-5-yl)carbamic acid |
|
Cc1c2c(n(c1)C)ccc(c2)NC(=O)O | 0.0003 |
| FDBF01241 | cyclopentyl N-(1-methylindol-5-yl)carbamate |
|
C1(CCCC1)OC(=O)Nc2cc3c(n(cc3)C)cc2 | 0.0003 |
| FDBF01242 | cyclopentyl N-(1,3-dimethylindol-5-yl)carbamate |
|
C1(CCCC1)OC(=O)Nc2cc3c(n(cc3C)C)cc2 | 0.0003 |
| FDBF01243 | (3-benzyl-1-methyl-indol-5-yl)carbamic acid |
|
c1(ccccc1)Cc2c3c(n(c2)C)ccc(c3)NC(=O)O | 0.0003 |
