Common name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
IUPAC name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
SMILES
N1CC2C(CC1C(=O)NC(C)(C)C)CCCC2
Common name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
IUPAC name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
SMILES
N1CC2C(CC1C(=O)NC(C)(C)C)CCCC2
INCHI
InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/t10-,11+,12-/m0/s1
FORMULA
C14H26N2O
Common name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
IUPAC name
(3S,4aS,8aS)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
Molecular weight
238.369
clogP
1.956
clogS
-2.955
Frequency
0.0007
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
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_285.mol2 | 3cyx | 1 | -8.36 | C[N@H+]1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)NC(C)(C)C | 18 |
| 3ekq_ligand_3_285.mol2 | 3ekq | 1 | -8.35 | C(=O)(NC(C)(C)C)[C@H]1[N@@H+](C[C@@H]2[C@H](C1)CCCC2)C | 18 |
| 3ekx_ligand_3_0.mol2 | 3ekx | 1 | -8.34 | C(=O)(NC(C)(C)C)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 18 |
| 2pyn_ligand_3_0.mol2 | 2pyn | 1 | -8.33 | C[N@H+]1[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@H](CCCC2)C1 | 18 |
| 2q64_ligand_3_0.mol2 | 2q64 | 1 | -8.33 | C(=O)(NC(C)(C)C)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 18 |
| 4qgi_ligand_3_219.mol2 | 4qgi | 1 | -8.33 | [N@@H+]1([C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)NC(C)(C)C)C | 18 |
| 2q63_ligand_3_0.mol2 | 2q63 | 1 | -8.31 | C(C)(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 18 |
| 3d1y_ligand_3_285.mol2 | 3d1y | 1 | -8.31 | C(C)(C)(C)NC(=O)[C@H]1[N@H+](C)C[C@@H]2[C@H](C1)CCCC2 | 18 |
| 2fgu_ligand_3_285.mol2 | 2fgu | 1 | -8.29 | C(=O)(NC(C)(C)C)[C@H]1[N@@H+](C[C@@H]2[C@H](C1)CCCC2)C | 18 |
104 ,
11
