Common name
N-[(1R)-1-methyl-2-phenyl-ethyl]acetamide
IUPAC name
N-[(1R)-1-methyl-2-phenyl-ethyl]acetamide
SMILES
C(c1ccccc1)C(C)NC(=O)C
Common name
N-[(1R)-1-methyl-2-phenyl-ethyl]acetamide
IUPAC name
N-[(1R)-1-methyl-2-phenyl-ethyl]acetamide
SMILES
C(c1ccccc1)C(C)NC(=O)C
INCHI
InChI=1S/C11H15NO/c1-9(12-10(2)13)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,12,13)/t9-/m1/s1
FORMULA
C11H15NO
Common name
N-[(1R)-1-methyl-2-phenyl-ethyl]acetamide
IUPAC name
N-[(1R)-1-methyl-2-phenyl-ethyl]acetamide
Molecular weight
177.243
clogP
2.256
clogS
-2.866
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
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 |
|---|---|---|---|---|---|
| 1j1a_ligand_5_2681.mol2 | 1j1a | 1 | -7.38 | C([C@H](C)NC(=O)C)c1ccccc1 | 13 |
| 2o4s_ligand_5_1881.mol2 | 2o4s | 1 | -7.00 | C[C@@H](NC(=O)C)Cc1ccccc1 | 13 |
| 4u7q_ligand_5_5493.mol2 | 4u7q | 1 | -7.00 | C(=O)(N[C@H](C)Cc1ccccc1)C | 13 |
| 1mui_ligand_5_1881.mol2 | 1mui | 1 | -6.93 | C[C@H](Cc1ccccc1)NC(=O)C | 13 |
| 2q5k_ligand_5_1881.mol2 | 2q5k | 1 | -6.92 | C[C@H](Cc1ccccc1)NC(=O)C | 13 |
| 2q54_ligand_5_1716.mol2 | 2q54 | 1 | -6.91 | [C@H](Cc1ccccc1)(C)NC(=O)C | 13 |
| 1hxw_ligand_5_5726.mol2 | 1hxw | 1 | -6.89 | C[C@@H](NC(=O)C)Cc1ccccc1 | 13 |
265 ,
27
