Common name
3-isobutyl-1,1-dimethyl-urea
IUPAC name
3-isobutyl-1,1-dimethyl-urea
SMILES
O=C(NCC(C)C)N(C)C
Common name
3-isobutyl-1,1-dimethyl-urea
IUPAC name
3-isobutyl-1,1-dimethyl-urea
SMILES
O=C(NCC(C)C)N(C)C
INCHI
InChI=1S/C7H16N2O/c1-6(2)5-8-7(10)9(3)4/h6H,5H2,1-4H3,(H,8,10)
FORMULA
C7H16N2O
Common name
3-isobutyl-1,1-dimethyl-urea
IUPAC name
3-isobutyl-1,1-dimethyl-urea
Molecular weight
144.215
clogP
-0.125
clogS
-1.196
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
32.34
Number of Rings
0
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 |
|---|---|---|---|---|---|
| 2fle_ligand_3_423.mol2 | 2fle | 1 | -6.25 | C(C)(C)CNC(=O)N(C)C | 10 |
| 2fle_ligand_3_965.mol2 | 2fle | 1 | -6.24 | C(NC(=O)N(C)C)C(C)C | 10 |
| 1hvk_ligand_3_18.mol2 | 1hvk | 1 | -6.21 | C(NC(=O)N(C)C)C(C)C | 10 |
| 1hxw_ligand_3_660.mol2 | 1hxw | 1 | -6.20 | C(C)(C)CNC(=O)N(C)C | 10 |
| 1hvk_ligand_3_953.mol2 | 1hvk | 1 | -6.19 | CN(C(=O)NCC(C)C)C | 10 |
| 1dif_ligand_3_17.mol2 | 1dif | 1 | -6.18 | C(C)(C)CNC(=O)N(C)C | 10 |
| 1hvj_ligand_3_18.mol2 | 1hvj | 1 | -6.17 | C(NC(=O)N(C)C)C(C)C | 10 |
| 1hvl_ligand_3_18.mol2 | 1hvl | 1 | -6.17 | CN(C(=O)NCC(C)C)C | 10 |
| 1dif_ligand_3_800.mol2 | 1dif | 1 | -6.16 | N(C(=O)N(C)C)CC(C)C | 10 |
| 1hvi_ligand_3_18.mol2 | 1hvi | 1 | -6.16 | C(C)(C)CNC(=O)N(C)C | 10 |
101 ,
11
