
IUPAC name
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1
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 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
For the treatment of HIV-1 with advanced immunodeficiency together with antiretroviral nucleoside analogues.
Common name
Saquinavir
IUPAC name
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
SMILES
CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1
INCHI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1
FORMULA
C38H50N6O5

Common name
Saquinavir
IUPAC name
(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
Molecular weight
670.841
clogP
3.844
clogS
-6.880
HBond Acceptor
7
HBond Donor
6
Total Polar Surface Area
166.75
Number of Rings
5
Rotatable Bond
13
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00003 | formamide |
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C(=O)N | 0.1240 |
FDBF00012 | isobutane |
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C(C)(C)C | 0.0611 |
FDBF00041 | ethanol |
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CCO | 0.1474 |
FDBF00336 | N-(2-hydroxyethyl)propanamide |
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CCC(=O)NCCO | 0.0010 |
FDBF00397 | N-tert-butylformamide |
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O=CNC(C)(C)C | 0.0024 |
FDBF00410 | (2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol |
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N1(CC2C(CC1)CCCC2)CC(C)O | 0.0007 |
FDBF02775 | quinoline-2-carboxamide |
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O=C(N)c1nc2c(cc1)cccc2 | 0.0003 |
FDBF02782 | N-[(1R,2R)-2-hydroxy-1-methyl-propyl]acetamide |
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CC(=O)NC(C(O)C)C | 0.0003 |
FDBF02783 | N-[(2R)-2-hydroxypropyl]propanamide |
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C(C)C(=O)NCC(O)C | 0.0003 |
FDBF02786 | N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide |
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OC(C)C(NC(=O)CC)C | 0.0003 |