Common name
N-(3-amino-4-methyl-phenyl)benzamide
IUPAC name
N-(3-amino-4-methyl-phenyl)benzamide
SMILES
Nc1cc(ccc1C)NC(=O)c2ccccc2
Common name
N-(3-amino-4-methyl-phenyl)benzamide
IUPAC name
N-(3-amino-4-methyl-phenyl)benzamide
SMILES
Nc1cc(ccc1C)NC(=O)c2ccccc2
INCHI
InChI=1S/C14H14N2O/c1-10-7-8-12(9-13(10)15)16-14(17)11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
FORMULA
C14H14N2O
Common name
N-(3-amino-4-methyl-phenyl)benzamide
IUPAC name
N-(3-amino-4-methyl-phenyl)benzamide
Molecular weight
226.274
clogP
2.362
clogS
-3.740
Frequency
0.0003
HBond Acceptor
1
HBond Donor
3
Total PolarSurface Area
55.12
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00484 | Imatinib |
|
Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of Philadelphia chromosome positive chronic myeloid leukemia (Ph+ CML), Ph+ acute lymphoblastic leukaemia, myelodysplastic/myeloproliferative diseases, aggressive systemic mastocytosis, hypereosinophilic syndrome and/or chronic eosinophilic leukemia (CEL), dermatofibrosarcoma protuberans, and malignant gastrointestinal stromal tumors (GIST). |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bkj_ligand_3_25.mol2 | 4bkj | 1 | -8.83 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
| 1t46_ligand_3_25.mol2 | 1t46 | 1 | -8.79 | c1(ccccc1)C(=O)Nc1ccc(c(c1)N)C | 17 |
| 2hyy_ligand_3_25.mol2 | 2hyy | 1 | -8.77 | Nc1c(ccc(c1)NC(=O)c1ccccc1)C | 17 |
| 3gvu_ligand_3_25.mol2 | 3gvu | 1 | -8.76 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
| 2e2b_ligand_3_27.mol2 | 2e2b | 1 | -8.75 | Nc1cc(NC(=O)c2ccccc2)ccc1C | 17 |
| 3bv3_ligand_3_15.mol2 | 3bv3 | 1 | -8.73 | c1c(cccc1)C(=O)Nc1ccc(c(c1)N)C | 17 |
| 1iep_ligand_3_25.mol2 | 1iep | 1 | -8.71 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
| 2oiq_ligand_3_25.mol2 | 2oiq | 1 | -8.71 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
| 2pl0_ligand_3_25.mol2 | 2pl0 | 1 | -8.70 | N(C(=O)c1ccccc1)c1ccc(c(N)c1)C | 17 |
| 2osc_ligand_3_0.mol2 | 2osc | 1 | -8.69 | Nc1cc(NC(=O)c2ccccc2)ccc1C | 17 |
101 ,
11
