Common name
(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol
IUPAC name
(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol
SMILES
N1(CC2C(CC1)CCCC2)CC(C)O
Common name
(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol
IUPAC name
(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol
SMILES
N1(CC2C(CC1)CCCC2)CC(C)O
INCHI
InChI=1S/C12H23NO/c1-10(14)8-13-7-6-11-4-2-3-5-12(11)9-13/h10-12,14H,2-9H2,1H3/t10-,11-,12+/m0/s1
FORMULA
C12H23NO
Common name
(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol
IUPAC name
(2S)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propan-2-ol
Molecular weight
197.317
clogP
1.865
clogS
-1.522
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
23.47
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00108 | Nelfinavir |
|
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; | Used in combination with other antiviral drugs in the treatment of HIV in both adults and children. |
| FDBD01076 | Saquinavir |
|
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; | For the treatment of HIV-1 with advanced immunodeficiency together with antiretroviral nucleoside analogues. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_3_233.mol2 | 3cyx | 1 | -7.36 | C([N@H+]1CC[C@@H]2CCCC[C@@H]2C1)[C@H](C)O | 14 |
| 4qgi_ligand_3_167.mol2 | 4qgi | 1 | -7.35 | [N@@H+]1(CC[C@@H]2CCCC[C@@H]2C1)C[C@@H](O)C | 14 |
| 3d1y_ligand_3_233.mol2 | 3d1y | 1 | -7.32 | C[C@H](O)C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 14 |
| 3ekq_ligand_3_233.mol2 | 3ekq | 1 | -7.23 | [C@H](O)(C)C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 14 |
| 3ekx_ligand_3_13.mol2 | 3ekx | 1 | -7.22 | C[C@H](O)C[N@H+]1CC[C@H]2[C@H](CCCC2)C1 | 14 |
| 2pyn_ligand_3_15.mol2 | 2pyn | 1 | -7.21 | C([N@H+]1CC[C@H]2[C@H](CCCC2)C1)[C@H](C)O | 14 |
| 1hxb_ligand_3_245.mol2 | 1hxb | 1 | -7.18 | C([N@H+]1CC[C@@H]2CCCC[C@@H]2C1)[C@H](C)O | 14 |
| 2nmz_ligand_3_233.mol2 | 2nmz | 1 | -7.18 | C([N@H+]1CC[C@@H]2CCCC[C@@H]2C1)[C@H](C)O | 14 |
105 ,
11
