Common name
4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
IUPAC name
4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
SMILES
c1(cccc(c1)C(F)(F)F)n2cc(nc2)C
Common name
4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
IUPAC name
4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
SMILES
c1(cccc(c1)C(F)(F)F)n2cc(nc2)C
INCHI
InChI=1S/C11H9F3N2/c1-8-6-16(7-15-8)10-4-2-3-9(5-10)11(12,13)14/h2-7H,1H3
FORMULA
C11H9F3N2
Common name
4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
IUPAC name
4-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
Molecular weight
227.206
clogP
1.791
clogS
-3.303
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
19.67
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01336 | Nilotinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 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; | For the potential treatment of various leukemias, including chronic myeloid leukemia (CML). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gp0_ligand_2_11.mol2 | 3gp0 | 1 | -7.26 | [n+]1(cc([nH]c1)C)c1cccc(C(F)(F)F)c1 | 16 |
| 3gp0_ligand_3_15.mol2 | 3gp0 | 0.784946 | -7.73 | [n+]1(cc([nH]c1)C)c1cc(NC=O)cc(C(F)(F)F)c1 | 19 |
| 4pmm_ligand_1_1.mol2 | 4pmm | 0.767123 | -7.55 | [n+]1(c[nH]c(c1)C)c1ccccc1 | 12 |
| 3gp0_ligand_1_2.mol2 | 3gp0 | 0.767123 | -6.86 | [n+]1(cc([nH]c1)C)c1ccccc1 | 12 |
| 3gp0_ligand_2_6.mol2 | 3gp0 | 0.615385 | -7.33 | [n+]1(cc([nH]c1)C)c1cc(NC=O)ccc1 | 15 |
| 4pmm_ligand_2_10.mol2 | 4pmm | 0.612903 | -7.49 | [n+]1(c[nH]c(c1)C)c1ccccc1OC | 14 |
101 ,
11
