Common name
2-methylaniline
IUPAC name
2-methylaniline
SMILES
Nc1ccccc1C
Common name
2-methylaniline
IUPAC name
2-methylaniline
SMILES
Nc1ccccc1C
INCHI
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
FORMULA
C7H9N
Common name
2-methylaniline
IUPAC name
2-methylaniline
Molecular weight
107.153
clogP
1.635
clogS
-1.752
Frequency
0.0010
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
26.02
Number of Rings
1
Rotatable Bond
0
| 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). |
| 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). |
| FDBD01494 | Nepafenac |
|
Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Prodrugs; Ophthalmologicals; Sensory Organs; | For the treatment of pain and inflammation associated with cataract surgery. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1t46_ligand_1_2.mol2 | 1t46 | 1 | -7.01 | c1(c(cccc1)C)N | 8 |
| 3gp0_ligand_1_4.mol2 | 3gp0 | 1 | -6.96 | c1ccc(c(c1)N)C | 8 |
| 2hyy_ligand_1_2.mol2 | 2hyy | 1 | -6.95 | Nc1c(cccc1)C | 8 |
| 3gvu_ligand_1_2.mol2 | 3gvu | 1 | -6.95 | c1(c(cccc1)C)N | 8 |
| 2pl0_ligand_1_2.mol2 | 2pl0 | 1 | -6.94 | Nc1c(cccc1)C | 8 |
| 4bkj_ligand_1_2.mol2 | 4bkj | 1 | -6.93 | c1(c(cccc1)C)N | 8 |
| 1iep_ligand_1_2.mol2 | 1iep | 1 | -6.92 | c1(c(cccc1)C)N | 8 |
| 2e2b_ligand_1_7.mol2 | 2e2b | 1 | -6.92 | Nc1ccccc1C | 8 |
| 3hec_ligand_1_2.mol2 | 3hec | 1 | -6.92 | c1(c(cccc1)C)N | 8 |
| 2oiq_ligand_1_2.mol2 | 2oiq | 1 | -6.88 | c1(c(cccc1)C)N | 8 |
115 ,
12
