Common name
4-methyl-1-phenyl-imidazole
IUPAC name
4-methyl-1-phenyl-imidazole
SMILES
c1(ccccc1)n2cc(nc2)C
Common name
4-methyl-1-phenyl-imidazole
IUPAC name
4-methyl-1-phenyl-imidazole
SMILES
c1(ccccc1)n2cc(nc2)C
INCHI
InChI=1S/C10H10N2/c1-9-7-12(8-11-9)10-5-3-2-4-6-10/h2-8H,1H3
FORMULA
C10H10N2
Common name
4-methyl-1-phenyl-imidazole
IUPAC name
4-methyl-1-phenyl-imidazole
Molecular weight
159.208
clogP
0.875
clogS
-2.245
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
19.67
Number of Rings
2
Rotatable Bond
1
| 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 |
|---|---|---|---|---|---|
| 4pmm_ligand_1_1.mol2 | 4pmm | 1 | -7.55 | [n+]1(c[nH]c(c1)C)c1ccccc1 | 12 |
| 3gp0_ligand_1_2.mol2 | 3gp0 | 1 | -6.86 | [n+]1(cc([nH]c1)C)c1ccccc1 | 12 |
| 3gp0_ligand_2_11.mol2 | 3gp0 | 0.767123 | -7.26 | [n+]1(cc([nH]c1)C)c1cccc(C(F)(F)F)c1 | 16 |
| 3gp0_ligand_2_6.mol2 | 3gp0 | 0.756757 | -7.33 | [n+]1(cc([nH]c1)C)c1cc(NC=O)ccc1 | 15 |
| 4l7o_ligand_1_0.mol2 | 4l7o | 0.75 | -6.67 | c1c[nH]c[n+]1c1ccccc1 | 11 |
| 4rak_ligand_1_2.mol2 | 4rak | 0.736842 | -7.14 | c1ccc(cc1)[n+]1cc([nH]c1)C(O)(C)C | 15 |
| 4pmm_ligand_2_10.mol2 | 4pmm | 0.727273 | -7.49 | [n+]1(c[nH]c(c1)C)c1ccccc1OC | 14 |
101 ,
11
