Common name
N,3-dimethylbutanamide
IUPAC name
N,3-dimethylbutanamide
SMILES
CNC(=O)CC(C)C
Common name
N,3-dimethylbutanamide
IUPAC name
N,3-dimethylbutanamide
SMILES
CNC(=O)CC(C)C
INCHI
InChI=1S/C6H13NO/c1-5(2)4-6(8)7-3/h5H,4H2,1-3H3,(H,7,8)
FORMULA
C6H13NO
Common name
N,3-dimethylbutanamide
IUPAC name
N,3-dimethylbutanamide
Molecular weight
115.174
clogP
0.588
clogS
-1.440
Frequency
0.0010
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00376 | Ritonavir |
|
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 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
| FDBD01251 | Lopinavir |
|
Anti-HIV Agents; 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 CYP3A Inhibitors; 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; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
| FDBD01633 | Aliskiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; CYP3A4 Inhibitors; | For the treatment of hypertension, to lower blood pressure. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xye_ligand_2_42.mol2 | 2xye | 1 | -6.64 | C(=O)(NC)CC(C)(C)C | 9 |
| 2xyf_ligand_2_42.mol2 | 2xyf | 1 | -6.63 | N(C(=O)CC(C)(C)C)C | 9 |
| 1jld_ligand_4_2314.mol2 | 1jld | 1 | -6.59 | [C@@H](C(=O)NC)(C)C(C)(C)C | 10 |
| 2o4k_ligand_3_105.mol2 | 2o4k | 1 | -6.55 | C(C)(C)(C)CC(=O)NC | 9 |
| 3ekw_ligand_3_105.mol2 | 3ekw | 1 | -6.54 | CNC(=O)CC(C)(C)C | 9 |
| 3eky_ligand_3_105.mol2 | 3eky | 1 | -6.53 | CNC(=O)CC(C)(C)C | 9 |
| 3el9_ligand_3_105.mol2 | 3el9 | 1 | -6.50 | C(C(=O)NC)C(C)(C)C | 9 |
| 2aqu_ligand_3_105.mol2 | 2aqu | 1 | -6.49 | C(C(=O)NC)C(C)(C)C | 9 |
387 ,
39
