IUPAC name
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
SMILES
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
Compound class
Anti-Asthmatic Agents; Anti-Arrhythmia Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the treatment of asthma.
Common name
Montelukast
IUPAC name
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
SMILES
OC(=O)CC1(CC1)CS[C@H](CCC1=CC=CC=C1C(O)(C)C)C1=CC=CC(\C=C\C2=NC3=C(C=CC(Cl)=C3)C=C2)=C1
INCHI
InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
FORMULA
C35H36ClNO3S
Common name
Montelukast
IUPAC name
2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid
Molecular weight
586.183
clogP
9.375
clogS
-9.407
HBond Acceptor
4
HBond Donor
2
Total Polar Surface Area
95.72
Number of Rings
5
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00052 | methylsulfanylmethane |
|
S(C)C | 0.0072 |
| FDBF00099 | ethanethiol |
|
CCS | 0.0165 |
| FDBF01015 | 2-cyclopropylacetic acid |
|
C1(CC1)CC(=O)O | 0.0003 |
| FDBF01018 | phenylmethanethiol |
|
SCc1ccccc1 | 0.0034 |
| FDBF01019 | 2-(1-methylcyclopropyl)acetic acid |
|
C1(CC1)(C)CC(=O)O | 0.0003 |
| FDBF01022 | methylsulfanylmethylcyclopropane |
|
C1(CC1)CSC | 0.0003 |
| FDBF01026 | (1R)-1-phenylpropane-1-thiol |
|
CCC(S)c1ccccc1 | 0.0003 |
| FDBF01027 | [(1R)-1-methylsulfanylethyl]benzene |
|
CSC(C)c1ccccc1 | 0.0003 |
| FDBF01029 | ethylsulfanylmethylcyclopropane |
|
C1(CC1)CSCC | 0.0003 |
