Common name
3-methoxy-N-methyl-aniline
IUPAC name
3-methoxy-N-methyl-aniline
SMILES
CNc1cc(ccc1)OC
Common name
3-methoxy-N-methyl-aniline
IUPAC name
3-methoxy-N-methyl-aniline
SMILES
CNc1cc(ccc1)OC
INCHI
InChI=1S/C8H11NO/c1-9-7-4-3-5-8(6-7)10-2/h3-6,9H,1-2H3
FORMULA
C8H11NO
Common name
3-methoxy-N-methyl-aniline
IUPAC name
3-methoxy-N-methyl-aniline
Molecular weight
137.179
clogP
1.501
clogS
-2.328
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
21.26
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01004 | Trimetrexate |
|
Antifungal Agents; Antiprotozoal Agents; Folic Acid Antagonists; Antimetabolites, Antineoplastic; Antibiotics; Antiparasitic Products, Insecticides and Repellents; | For use, with concurrent leucovorin administration (leucovorin protection), as an alternative therapy for the treatment of moderate-to-severe . |
| FDBD01810 | Osimertinib |
|
Antineoplastic Agents; Protein Kinase Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; | Osimertinib is indicated for the treatment of patients with metastatic epidermal growth factor receptor (EGFR) T790M mutation-positive non-small cell lung cancer (NSCLC), as detected by an FDA- approved test, who have progressed on or after EGFR-TKI therapy. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bzf_ligand_3_10.mol2 | 1bzf | 1 | -5.88 | O(C)c1cc(ccc1)NC | 10 |
| 1bzf_ligand_3_12.mol2 | 1bzf | 1 | -5.84 | O(C)c1cccc(c1)NC | 10 |
| 1bzf_ligand_4_11.mol2 | 1bzf | 0.891892 | -5.75 | O(C)c1cc(cc(OC)c1)NC | 12 |
| 4umq_ligand_4_65.mol2 | 4umq | 0.868421 | -7.87 | COc1cccc(c1)Nc1cc(ccc1)O | 16 |
| 1bzf_ligand_4_10.mol2 | 1bzf | 0.846154 | -5.74 | O(C)c1c(OC)cc(cc1)NC | 12 |
| 1bzf_ligand_4_12.mol2 | 1bzf | 0.846154 | -5.71 | O(C)c1ccc(cc1OC)NC | 12 |
| 3fi2_ligand_2_27.mol2 | 3fi2 | 0.825 | -5.95 | O(C)c1cc(NC=O)ccc1 | 11 |
| 3fi2_ligand_2_16.mol2 | 3fi2 | 0.825 | -5.91 | O(C)c1cc(NC=O)ccc1 | 11 |
| 3fi3_ligand_2_15.mol2 | 3fi3 | 0.825 | -5.81 | C(=O)Nc1cccc(c1)OC | 11 |
| 3fi3_ligand_2_17.mol2 | 3fi3 | 0.825 | -5.81 | C(=O)Nc1cc(ccc1)OC | 11 |
108 ,
11
