Common name
1,1,3-trimethylurea
IUPAC name
1,1,3-trimethylurea
SMILES
O=C(NC)N(C)C
Common name
1,1,3-trimethylurea
IUPAC name
1,1,3-trimethylurea
SMILES
O=C(NC)N(C)C
INCHI
InChI=1S/C4H10N2O/c1-5-4(7)6(2)3/h1-3H3,(H,5,7)
FORMULA
C4H10N2O
Common name
1,1,3-trimethylurea
IUPAC name
1,1,3-trimethylurea
Molecular weight
102.135
clogP
-1.110
clogS
-0.303
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
32.34
Number of Rings
0
Rotatable Bond
1
| 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. |
| 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 |
|---|---|---|---|---|---|
| 3k3g_ligand_frag_0.mol2 | 3k3g | 1 | -5.92 | N(C(=O)NC)C | 6 |
| 3k3g_ligand.mol2 | 3k3g | 1 | -5.92 | N(C)C(=O)NC | 7 |
| 4x6n_ligand_2_15.mol2 | 4x6n | 1 | -5.67 | C(=O)(NC)NC | 6 |
| 4x6m_ligand_2_19.mol2 | 4x6m | 1 | -5.65 | CNC(=O)NC | 6 |
| 2fw3_ligand_2_32.mol2 | 2fw3 | 1 | -5.45 | CNC(=O)NC | 6 |
| 2fle_ligand_2_168.mol2 | 2fle | 1 | -5.40 | CNC(=O)N(C)C | 7 |
| 2fle_ligand_2_80.mol2 | 2fle | 1 | -5.40 | CNC(=O)N(C)C | 7 |
169 ,
17
