Common name
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
IUPAC name
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILES
N1(CC2C(CC1C(=O)N)CCCC2)C
Common name
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
IUPAC name
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILES
N1(CC2C(CC1C(=O)N)CCCC2)C
INCHI
InChI=1S/C11H20N2O/c1-13-7-9-5-3-2-4-8(9)6-10(13)11(12)14/h8-10H,2-7H2,1H3,(H2,12,14)/t8-,9+,10-/m0/s1
FORMULA
C11H20N2O
Common name
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
IUPAC name
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Molecular weight
196.289
clogP
0.689
clogS
-1.003
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
46.33
Number of Rings
2
Rotatable Bond
1
| 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_2_75.mol2 | 3cyx | 1 | -7.04 | C[N@H+]1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)N | 14 |
| 3ekq_ligand_2_75.mol2 | 3ekq | 1 | -7.02 | C(=O)(N)[C@H]1[N@@H+](C[C@@H]2[C@H](C1)CCCC2)C | 14 |
| 4qgi_ligand_2_63.mol2 | 4qgi | 1 | -7.02 | [N@@H+]1([C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)N)C | 14 |
| 2pyn_ligand_2_0.mol2 | 2pyn | 1 | -7.00 | C[N@H+]1[C@H](C(=O)N)C[C@H]2[C@H](CCCC2)C1 | 14 |
| 3ekx_ligand_2_0.mol2 | 3ekx | 1 | -7.00 | C(=O)(N)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 14 |
| 3d1y_ligand_2_75.mol2 | 3d1y | 1 | -6.99 | C(=O)(N)[C@H]1[N@H+](C)C[C@@H]2[C@H](C1)CCCC2 | 14 |
| 1hxb_ligand_2_73.mol2 | 1hxb | 1 | -6.97 | C[N@H+]1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)N | 14 |
| 2q64_ligand_2_0.mol2 | 2q64 | 1 | -6.97 | C(=O)(N)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 14 |
104 ,
11
