Common name
N-[(1S)-3-hydroxy-1-methyl-propyl]formamide
IUPAC name
N-[(1S)-3-hydroxy-1-methyl-propyl]formamide
SMILES
CC(CCO)NC=O
Common name
N-[(1S)-3-hydroxy-1-methyl-propyl]formamide
IUPAC name
N-[(1S)-3-hydroxy-1-methyl-propyl]formamide
SMILES
CC(CCO)NC=O
INCHI
InChI=1S/C5H11NO2/c1-5(2-3-7)6-4-8/h4-5,7H,2-3H2,1H3,(H,6,8)/t5-/m0/s1
FORMULA
C5H11NO2
Common name
N-[(1S)-3-hydroxy-1-methyl-propyl]formamide
IUPAC name
N-[(1S)-3-hydroxy-1-methyl-propyl]formamide
Molecular weight
117.146
clogP
-0.149
clogS
-0.498
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
3
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1lee_ligand_4_680.mol2 | 1lee | 1 | -5.80 | C[C@H](NC=O)CCO | 8 |
| 1lf2_ligand_4_680.mol2 | 1lf2 | 1 | -5.78 | [C@H](CCO)(NC=O)C | 8 |
| 2q55_ligand_4_931.mol2 | 2q55 | 1 | -5.61 | C[C@H](NC=O)CCO | 8 |
| 2o4s_ligand_4_1036.mol2 | 2o4s | 1 | -5.60 | C(CO)[C@@H](NC=O)C | 8 |
| 2q54_ligand_4_871.mol2 | 2q54 | 1 | -5.60 | C(O)C[C@H](C)NC=O | 8 |
| 4u7q_ligand_4_1499.mol2 | 4u7q | 1 | -5.60 | C(=O)N[C@H](CCO)C | 8 |
| 4u7v_ligand_4_645.mol2 | 4u7v | 1 | -5.60 | [C@@H](NC=O)(CCO)C | 8 |
| 1hxw_ligand_4_1885.mol2 | 1hxw | 1 | -5.59 | C(O)C[C@@H](NC=O)C | 8 |
104 ,
11
