Responsive image

Common name


Ritonavir

IUPAC name


1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate

SMILES


CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

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 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein;

Therapeutic area


Indicated in combination with other antiretroviral agents for the treatment of HIV-infection.

Common name


Ritonavir

IUPAC name


1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate

SMILES


CC(C)[C@H](NC(=O)N(C)CC1=CSC(=N1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CN=CS1)CC1=CC=CC=C1

INCHI


InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1

FORMULA


C37H48N6O5S2

Responsive image

Common name


Ritonavir

IUPAC name


1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]carbamate

Molecular weight


720.944

clogP


7.333

clogS


-8.053

HBond Acceptor


7

HBond Donor


4

Total Polar
Surface Area


202.26

Number of Rings


4

Rotatable Bond


19

Drug ID Common name Structure CAS SMILE Frequency
FDBF00023 toluene Responsive image c1(ccccc1)C 0.1268
FDBF00042 propan-2-ol Responsive image CC(O)C 0.0278
FDBF00141 ethylbenzene Responsive image c1(ccccc1)CC 0.0371
FDBF00272 pentan-3-ol Responsive image OC(CC)CC 0.0017
FDBF00416 butan-1-ol Responsive image C(CC)CO 0.0134
FDBF01127 methylcarbamic acid Responsive image O=C(O)NC 0.0199
FDBF01143 N-isopropylacetamide Responsive image CC(C)NC(=O)C 0.0024
FDBF01146 N-ethyl-3-methyl-butanamide Responsive image C(C)(C)CC(=O)NCC 0.0010
FDBF01153 N-[(1S)-3-hydroxy-1-methyl-propyl]acetamide Responsive image CC(CCO)NC(=O)C 0.0003
FDBF01155 N-isopropyl-3-methyl-butanamide Responsive image C(C)(C)CC(=O)NC(C)C 0.0007
58 , 6