Common name
N,3,3-trimethylbutanamide
IUPAC name
N,3,3-trimethylbutanamide
SMILES
O=C(NC)CC(C)(C)C
Common name
N,3,3-trimethylbutanamide
IUPAC name
N,3,3-trimethylbutanamide
SMILES
O=C(NC)CC(C)(C)C
INCHI
InChI=1S/C7H15NO/c1-7(2,3)5-6(9)8-4/h5H2,1-4H3,(H,8,9)
FORMULA
C7H15NO
Common name
N,3,3-trimethylbutanamide
IUPAC name
N,3,3-trimethylbutanamide
Molecular weight
129.200
clogP
0.851
clogS
-1.844
Frequency
0.0007
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 |
|---|---|---|---|---|
| FDBD00648 | Marimastat |
|
Enzyme Inhibitors; | For the treatment of various cancers. |
| FDBD00923 | Atazanavir |
|
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used in combination with other antiretroviral agents for the treatment of HIV-1 infection, as well as postexposure prophylaxis of HIV infection in individuals who have had occupational or nonoccupational exposure to potentially infectious body fluids of a person known to be infected with HIV when that exposure represents a substantial risk for HIV transmission. |
2 ,
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
