Common name
N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide
IUPAC name
N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide
SMILES
CC(=O)NC(C)Cc1ccccc1
Common name
N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide
IUPAC name
N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide
SMILES
CC(=O)NC(C)Cc1ccccc1
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-/m0/s1
FORMULA
C11H15NO
Common name
N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide
IUPAC name
N-[(1S)-1-methyl-2-phenyl-ethyl]acetamide
Molecular weight
177.243
clogP
2.256
clogS
-2.866
Frequency
0.0010
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 |
|---|---|---|---|---|
| FDBD01251 | Lopinavir |
|
Anti-HIV Agents; 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 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated in combination with other antiretroviral agents for the treatment of HIV-infection. |
| FDBD01652 | Cobicistat |
|
Anti-HIV Agents; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP3A Inhibitors; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Cobicistat is a CYP3A inhibitor indicated to increase systemic exposure of atazanavir or darunavir (once daily dosing regimen) in combination with other antiretroviral agents in the treatment of HIV-1 infection. It is not interchangeable with ritonavir to increase systemic exposure of darunavir 600 mg twice daily, fosamprenavir, saquinavir, or tipranavir due to lack of exposure data. The use of cobicistat is not recommended with darunavir 600 mg twice daily, fosamprenavir, saquinavir or tipranavir. Complex or unknown mechanisms of drug interactions preclude extrapolation of ritonavir drug interactions to certain cobicistat interactions. Cobicistat and ritonavir when administered with either atazanavir or darunavir may result in different drug interactions when used with concomitant medications. |
| FDBD01789 | Sacubitril |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; | Used in combination with valsartan to reduce the risk of cardiovascular events in patients with chronic heart failure (NYHA Class II-IV). |
3 ,
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
