Common name
N-[(2R)-2-hydroxypropyl]propanamide
IUPAC name
N-[(2R)-2-hydroxypropyl]propanamide
SMILES
C(C)C(=O)NCC(O)C
Common name
N-[(2R)-2-hydroxypropyl]propanamide
IUPAC name
N-[(2R)-2-hydroxypropyl]propanamide
SMILES
C(C)C(=O)NCC(O)C
INCHI
InChI=1S/C6H13NO2/c1-3-6(9)7-4-5(2)8/h5,8H,3-4H2,1-2H3,(H,7,9)/t5-/m1/s1
FORMULA
C6H13NO2
Common name
N-[(2R)-2-hydroxypropyl]propanamide
IUPAC name
N-[(2R)-2-hydroxypropyl]propanamide
Molecular weight
131.173
clogP
0.086
clogS
-0.902
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_5_4731.mol2 | 3duy | 1 | -6.30 | C(NC(=O)CC)[C@H](C)O | 9 |
| 2g94_ligand_5_5632.mol2 | 2g94 | 1 | -6.24 | C[C@H](O)CNC(=O)CC | 9 |
| 4qgi_ligand_5_358.mol2 | 4qgi | 1 | -6.19 | C(C)C(=O)NC[C@H](O)C | 9 |
| 3d1y_ligand_5_853.mol2 | 3d1y | 1 | -6.16 | C[C@H](CNC(=O)CC)O | 9 |
| 4di2_ligand_4_261.mol2 | 4di2 | 1 | -6.15 | C[C@H](CNC(=O)CC)O | 9 |
| 4oc6_ligand_5_5562.mol2 | 4oc6 | 1 | -6.14 | N(C(=O)CC)C[C@@H](C)O | 9 |
| 4dh6_ligand_4_176.mol2 | 4dh6 | 1 | -6.13 | C[C@@H](O)CNC(=O)CC | 9 |
| 3cyx_ligand_5_853.mol2 | 3cyx | 1 | -6.12 | C[C@H](CNC(=O)CC)O | 9 |
106 ,
11
