IUPAC name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide
SMILES
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
Compound class
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; 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; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
Used in combination with other antiviral drugs in the treatment of HIV in both adults and children.
Common name
Nelfinavir
IUPAC name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide
SMILES
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSC1=CC=CC=C1)NC(=O)C1=C(C)C(O)=CC=C1)[C@@H](C2)C(=O)NC(C)(C)C
INCHI
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
FORMULA
C32H45N3O4S
Common name
Nelfinavir
IUPAC name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide
Molecular weight
567.782
clogP
4.560
clogS
-6.051
HBond Acceptor
5
HBond Donor
4
Total Polar Surface Area
127.2
Number of Rings
4
Rotatable Bond
10
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00099 | ethanethiol |
|
CCS | 0.0165 |
| FDBF00329 | N-[(1S)-2-hydroxy-1-methyl-ethyl]formamide |
|
O=CNC(CO)C | 0.0017 |
| FDBF00395 | benzenethiol |
|
c1(ccccc1)S | 0.0031 |
| FDBF00400 | (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide |
|
N1(CC2C(CC1C(=O)N)CCCC2)C | 0.0007 |
| FDBF00406 | (2R)-butan-2-ol |
|
CCC(C)O | 0.0055 |
| FDBF00407 | 3-sulfanylpropan-1-ol |
|
C(CCO)S | 0.0003 |
| FDBF00408 | (3S,4aS,8aS)-N-tert-butyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide |
|
N1(CC2C(CC1C(=O)NC(C)(C)C)CCCC2)C | 0.0007 |
| FDBF00409 | ethylsulfanylbenzene |
|
c1(ccccc1)SCC | 0.0014 |
