Responsive image

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

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

Responsive image

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
FDBF00003 formamide Responsive image C(=O)N 0.1240
FDBF00012 isobutane Responsive image C(C)(C)C 0.0611
FDBF00041 ethanol Responsive image CCO 0.1474
FDBF00227 3-phenylpropanamide Responsive image C(=O)(N)CCc1ccccc1 0.0014
FDBF00334 2-methylpropanamide Responsive image CC(C)C(=O)N 0.0027
FDBF00397 N-tert-butylformamide Responsive image O=CNC(C)(C)C 0.0024
44 , 5