IUPAC name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
Compound class
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
Indinavir is an antiretroviral drug for the treatment of HIV infection.
Common name
Indinavir
IUPAC name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CC2=CN=CC=C2)CCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12
INCHI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
FORMULA
C36H47N5O4
Common name
Indinavir
IUPAC name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}butyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Molecular weight
613.789
clogP
3.971
clogS
-6.468
HBond Acceptor
7
HBond Donor
4
Total Polar Surface Area
118.03
Number of Rings
5
Rotatable Bond
12
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00342 | (2S)-2-methyl-3-phenyl-propanamide |
|
CC(Cc1ccccc1)C(=O)N | 0.0007 |
| FDBF00406 | (2R)-butan-2-ol |
|
CCC(C)O | 0.0055 |
| FDBF00440 | N-[(1S,2R)-2-hydroxyindan-1-yl]-2-methyl-propanamide |
|
C1(C(Cc2c1cccc2)O)NC(=O)C(C)C | 0.0003 |
| FDBF00441 | (2R)-pentan-2-ol |
|
C(CC)C(C)O | 0.0010 |
| FDBF00445 | indan-2-ol |
|
C1C(Cc2c1cccc2)O | 0.0003 |
