Common name
N-[3-(4-methylimidazol-1-yl)phenyl]formamide
IUPAC name
N-[3-(4-methylimidazol-1-yl)phenyl]formamide
SMILES
c1(cc(ccc1)NC=O)n2cc(nc2)C
Common name
N-[3-(4-methylimidazol-1-yl)phenyl]formamide
IUPAC name
N-[3-(4-methylimidazol-1-yl)phenyl]formamide
SMILES
c1(cc(ccc1)NC=O)n2cc(nc2)C
INCHI
InChI=1S/C11H11N3O/c1-9-6-14(7-12-9)11-4-2-3-10(5-11)13-8-15/h2-8H,1H3,(H,13,15)
FORMULA
C11H11N3O
Common name
N-[3-(4-methylimidazol-1-yl)phenyl]formamide
IUPAC name
N-[3-(4-methylimidazol-1-yl)phenyl]formamide
Molecular weight
202.232
clogP
0.173
clogS
-2.415
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
48.77
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_6.mol2 | 3gp0 | 1 | -7.33 | [n+]1(cc([nH]c1)C)c1cc(NC=O)ccc1 | 15 |
| 3gp0_ligand_3_0.mol2 | 3gp0 | 0.795699 | -9.46 | [n+]1(cc([nH]c1)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1 | 22 |
| 3gp0_ligand_3_15.mol2 | 3gp0 | 0.795699 | -7.73 | [n+]1(cc([nH]c1)C)c1cc(NC=O)cc(C(F)(F)F)c1 | 19 |
| 4pmm_ligand_1_1.mol2 | 4pmm | 0.756757 | -7.55 | [n+]1(c[nH]c(c1)C)c1ccccc1 | 12 |
| 3gp0_ligand_1_2.mol2 | 3gp0 | 0.756757 | -6.86 | [n+]1(cc([nH]c1)C)c1ccccc1 | 12 |
100 ,
11
