Common name
N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide
IUPAC name
N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide
SMILES
OC(C)C(NC(=O)CC)C
Common name
N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide
IUPAC name
N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide
SMILES
OC(C)C(NC(=O)CC)C
INCHI
InChI=1S/C7H15NO2/c1-4-7(10)8-5(2)6(3)9/h5-6,9H,4H2,1-3H3,(H,8,10)/t5-,6-/m1/s1
FORMULA
C7H15NO2
Common name
N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide
IUPAC name
N-[(1R,2R)-2-hydroxy-1-methyl-propyl]propanamide
Molecular weight
145.200
clogP
0.320
clogS
-0.946
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 |
|---|---|---|---|---|
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3duy_ligand_6_12062.mol2 | 3duy | 1 | -6.71 | [C@@H](NC(=O)CC)([C@H](C)O)C | 10 |
| 2g94_ligand_6_13779.mol2 | 2g94 | 1 | -6.65 | C[C@H](O)[C@H](C)NC(=O)CC | 10 |
| 4di2_ligand_5_406.mol2 | 4di2 | 1 | -6.55 | C[C@@H]([C@@H](C)O)NC(=O)CC | 10 |
| 4qgi_ligand_6_518.mol2 | 4qgi | 1 | -6.54 | C[C@@H](O)[C@@H](NC(=O)CC)C | 10 |
| 4dh6_ligand_5_231.mol2 | 4dh6 | 1 | -6.52 | C[C@@H](O)[C@@H](NC(=O)CC)C | 10 |
| 3d1y_ligand_6_1310.mol2 | 3d1y | 1 | -6.50 | C[C@H]([C@H](C)NC(=O)CC)O | 10 |
| 1siv_ligand_5_1717.mol2 | 1siv | 1 | -6.48 | C[C@@H]([C@H](C)NC(=O)CC)O | 10 |
241 ,
25
