Common name
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
IUPAC name
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILES
N1CC2C(CC1)CCCC2
Common name
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
IUPAC name
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILES
N1CC2C(CC1)CCCC2
INCHI
InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/t8-,9+/m0/s1
FORMULA
C9H17N
Common name
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
IUPAC name
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
Molecular weight
139.238
clogP
2.209
clogS
-1.939
Frequency
0.0007
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
2
Rotatable Bond
0
| 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_1_10.mol2 | 3cyx | 1 | -6.89 | C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 11 |
| 3ekq_ligand_1_10.mol2 | 3ekq | 1 | -6.86 | [N@@H+]1(CC[C@@H]2CCCC[C@@H]2C1)C | 11 |
| 3el0_ligand_1_0.mol2 | 3el0 | 1 | -6.86 | [C@@H]12[C@@H](CCCC1)CC[N@@H+](C2)C | 11 |
| 4qgi_ligand_1_9.mol2 | 4qgi | 1 | -6.86 | [N@@H+]1(CC[C@@H]2CCCC[C@@H]2C1)C | 11 |
| 2pyn_ligand_1_0.mol2 | 2pyn | 1 | -6.85 | C[N@H+]1CC[C@H]2[C@H](CCCC2)C1 | 11 |
| 3d1y_ligand_1_10.mol2 | 3d1y | 1 | -6.85 | C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 11 |
| 3ekx_ligand_1_0.mol2 | 3ekx | 1 | -6.84 | [C@@H]12[C@@H](CCCC1)CC[N@@H+](C2)C | 11 |
| 1hxb_ligand_1_9.mol2 | 1hxb | 1 | -6.82 | C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 | 11 |
| 2q64_ligand_1_0.mol2 | 2q64 | 1 | -6.82 | [C@@H]12[C@@H](CCCC1)CC[N@@H+](C2)C | 11 |
546 ,
55
