Common name
[(1S)-1-methylpropyl]carbamic acid
IUPAC name
[(1S)-1-methylpropyl]carbamic acid
SMILES
CC(CC)NC(=O)O
Common name
[(1S)-1-methylpropyl]carbamic acid
IUPAC name
[(1S)-1-methylpropyl]carbamic acid
SMILES
CC(CC)NC(=O)O
INCHI
InChI=1S/C5H11NO2/c1-3-4(2)6-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1
FORMULA
C5H11NO2
Common name
[(1S)-1-methylpropyl]carbamic acid
IUPAC name
[(1S)-1-methylpropyl]carbamic acid
Molecular weight
117.146
clogP
-0.303
clogS
-0.480
Frequency
0.0007
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01127 | Fosamprenavir |
|
Anti-HIV Agents; Protease Inhibitors; HIV Protease Inhibitors; Prodrugs; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; | Indicated in combination with other antiretroviral agents for the treatment of human immunodeficiency virus (HIV-1) infection, as well as postexposure prophylaxis of HIV infection in individuals who have had occupational or nonoccupational exposure to potentially infectious body fluids of a person known to be infected with HIV when that exposure represents a substantial risk for HIV transmission. The use of fosamprenavir is pending revision due to a potential association between the drug and myocardial infarction and dyslipidemia in HIV infected adults. |
| 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. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj1_ligand_2_15.mol2 | 2pj1 | 0.95 | -6.18 | C(NC(=O)O)C(C)C | 8 |
| 2pj0_ligand_2_15.mol2 | 2pj0 | 0.95 | -6.13 | OC(=O)NCC(C)C | 8 |
| 2pj2_ligand_2_30.mol2 | 2pj2 | 0.95 | -6.13 | C(C)(C)CNC(=O)O | 8 |
| 9hvp_ligand_2_34.mol2 | 9hvp | 0.95 | -6.11 | C(C)(C)CNC(=O)O | 8 |
| 1hps_ligand_2_90.mol2 | 1hps | 0.95 | -6.09 | N(C(=O)O)CC(C)C | 8 |
| 1hos_ligand_2_34.mol2 | 1hos | 0.95 | -6.08 | C(=O)(NCC(C)C)O | 8 |
| 4u7q_ligand_2_135.mol2 | 4u7q | 0.95 | -6.05 | C(C)(C)CNC(=O)O | 8 |
| 9hvp_ligand_2_144.mol2 | 9hvp | 0.95 | -6.01 | C(NC(=O)O)C(C)C | 8 |
| 1hos_ligand_2_147.mol2 | 1hos | 0.95 | -5.99 | C(NC(=O)O)C(C)C | 8 |
| 1inc_ligand_2_7.mol2 | 1inc | 0.95 | -5.84 | N(C(=O)O)CC(C)C | 8 |
117 ,
12
