IUPAC name
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
SMILES
[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
Compound class
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors;
Therapeutic area
Elvitegravir in combination with an HIV protease inhibitor coadministered with ritonavir and with other antiretroviral drug(s) is indicated for the treatment of HIV-1 infection in antiretroviral treatment-experienced adults.
Common name
Elvitegravir
IUPAC name
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
SMILES
[H][C@@](CO)(C(C)C)N1C=C(C(O)=O)C(=O)C2=C1C=C(OC)C(CC1=C(F)C(Cl)=CC=C1)=C2
INCHI
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
FORMULA
C23H23ClFNO5
Common name
Elvitegravir
IUPAC name
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Molecular weight
447.884
clogP
5.133
clogS
-5.772
HBond Acceptor
5
HBond Donor
2
Total Polar Surface Area
88.76
Number of Rings
3
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00719 | 1-chloro-2-fluoro-benzene |
|
Clc1ccccc1F | 0.0021 |
| FDBF04183 | 1-methyl-4-oxo-quinoline-3-carboxylic acid |
|
Cn1c2c(c(=O)c(c1)C(=O)O)cccc2 | 0.0003 |
| FDBF04184 | 1-isobutyl-4-oxo-quinoline-3-carboxylic acid |
|
C(C)(C)Cn1c2c(c(=O)c(c1)C(=O)O)cccc2 | 0.0003 |
| FDBF04185 | 1,6-dimethyl-4-oxo-quinoline-3-carboxylic acid |
|
Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)O | 0.0003 |
| FDBF04186 | 3-methylbutan-1-ol |
|
C(O)CC(C)C | 0.0007 |
| FDBF04187 | 1-isobutyl-6-methyl-4-oxo-quinoline-3-carboxylic acid |
|
Cc1ccc2c(c1)c(=O)c(cn2CC(C)C)C(=O)O | 0.0003 |
