Common name
4-methylbenzamide
IUPAC name
4-methylbenzamide
SMILES
O=C(N)c1ccc(cc1)C
Common name
4-methylbenzamide
IUPAC name
4-methylbenzamide
SMILES
O=C(N)c1ccc(cc1)C
INCHI
InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
FORMULA
C8H9NO
Common name
4-methylbenzamide
IUPAC name
4-methylbenzamide
Molecular weight
135.163
clogP
1.437
clogS
-1.737
Frequency
0.0027
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
43.09
Number of Rings
1
Rotatable Bond
1
| 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). |
| FDBD00507 | Pemetrexed |
|
Antineoplastic Agents; Immunosuppressive Agents; Enzyme Inhibitors; Antimetabolites; Folic Acid Antagonists; Nucleic Acid Synthesis Inhibitors; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | Used in combination with cisplatin for the treatment of malignant pleural mesothelioma in adults whose disease is unresectable or who otherwise are not candidates for potentially curative surgery. Also used as a monotherapy for the treatment of locally advanced or metastatic non-small cell lung cancer (NSCLC) after prior chemotherapy. |
| FDBD01014 | Procarbazine |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic and Immunomodulating Agents; Methylhydrazines; | For use with other anticancer drugs for the treatment of stage III and stage IV Hodgkin's disease. |
| FDBD01319 | Suramin |
|
Antineoplastic Agents; Antiprotozoal Agents; Antinematodal Agents; Trypanocidal Agents; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Agents Against Leishmaniasis and Trypanosomiasis; Carbanilides; | For treatment of human sleeping sickness, onchocerciasis and other diseases caused by trypanosomes and worms. |
| 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). |
| FDBD01500 | Pralatrexate |
|
Antineoplastic Agents; Immunosuppressive Agents; Antimetabolites; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | Treatment of relapsed or refractory peripheral T-cell lymphoma. |
| FDBD01564 | Ponatinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; | Ponatinib is indicated for the treatment of adult patients with chronic phase, accelerated phase, or blast phase chronic myeloid leukemia (CML) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy or Philadelphia chromosome positive acute lymphoblastic leukemia (Ph+ALL) that is resistant or intolerant to prior tyrosine kinase inhibitor therapy. |
| FDBD03040 | tolprocarb |
|
Fungicide | Fungicide |
8 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ik3_ligand_1_6.mol2 | 3ik3 | 1 | -7.53 | C(=O)(N)c1ccc(cc1)C | 10 |
| 4qrc_ligand_1_6.mol2 | 4qrc | 1 | -7.51 | C(=O)(N)c1ccc(cc1)C | 10 |
| 4kiq_ligand_1_4.mol2 | 4kiq | 1 | -7.48 | NC(=O)c1ccc(cc1)C | 10 |
| 2ofv_ligand_1_1.mol2 | 2ofv | 1 | -7.47 | c1cc(ccc1C)C(=O)N | 10 |
| 4kin_ligand_1_0.mol2 | 4kin | 1 | -7.46 | C(=O)(N)c1ccc(cc1)C | 10 |
| 3d7z_ligand_1_2.mol2 | 3d7z | 1 | -7.43 | c1(ccc(cc1)C(=O)N)C | 10 |
| 4u0i_ligand_1_6.mol2 | 4u0i | 1 | -7.43 | c1c(ccc(c1)C(=O)N)C | 10 |
476 ,
48
