Common name
N-(3-amino-4-methyl-phenyl)-4-methyl-benzamide
IUPAC name
N-(3-amino-4-methyl-phenyl)-4-methyl-benzamide
SMILES
Nc1cc(ccc1C)NC(=O)c2ccc(cc2)C
Common name
N-(3-amino-4-methyl-phenyl)-4-methyl-benzamide
IUPAC name
N-(3-amino-4-methyl-phenyl)-4-methyl-benzamide
SMILES
Nc1cc(ccc1C)NC(=O)c2ccc(cc2)C
INCHI
InChI=1S/C15H16N2O/c1-10-3-6-12(7-4-10)15(18)17-13-8-5-11(2)14(16)9-13/h3-9H,16H2,1-2H3,(H,17,18)
FORMULA
C15H16N2O
Common name
N-(3-amino-4-methyl-phenyl)-4-methyl-benzamide
IUPAC name
N-(3-amino-4-methyl-phenyl)-4-methyl-benzamide
Molecular weight
240.300
clogP
2.861
clogS
-4.277
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_4_30.mol2 | 4bkj | 1 | -9.13 | c1(c(ccc(c1)NC(=O)c1ccc(cc1)C)C)N | 18 |
| 1t46_ligand_4_30.mol2 | 1t46 | 1 | -9.07 | c1(ccc(cc1)C)C(=O)Nc1ccc(c(c1)N)C | 18 |
| 2hyy_ligand_4_30.mol2 | 2hyy | 1 | -9.04 | Nc1c(ccc(c1)NC(=O)c1ccc(cc1)C)C | 18 |
| 3gvu_ligand_4_30.mol2 | 3gvu | 1 | -9.04 | c1(c(ccc(c1)NC(=O)c1ccc(cc1)C)C)N | 18 |
| 2e2b_ligand_4_20.mol2 | 2e2b | 1 | -9.02 | Nc1cc(NC(=O)c2ccc(C)cc2)ccc1C | 18 |
| 1iep_ligand_4_30.mol2 | 1iep | 1 | -8.99 | c1(c(ccc(c1)NC(=O)c1ccc(cc1)C)C)N | 18 |
| 2oiq_ligand_4_30.mol2 | 2oiq | 1 | -8.97 | c1(c(ccc(c1)NC(=O)c1ccc(C)cc1)C)N | 18 |
| 2pl0_ligand_4_30.mol2 | 2pl0 | 1 | -8.97 | Cc1ccc(C(=O)Nc2ccc(c(N)c2)C)cc1 | 18 |
| 3hec_ligand_4_30.mol2 | 3hec | 1 | -8.96 | c1(c(ccc(c1)NC(=O)c1ccc(cc1)C)C)N | 18 |
| 3g6g_ligand_4_205.mol2 | 3g6g | 1 | -8.74 | Nc1cc(ccc1C)NC(=O)c1ccc(cc1)C | 18 |
101 ,
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