Common name
3,4-dimethoxy-N-methyl-aniline
IUPAC name
3,4-dimethoxy-N-methyl-aniline
SMILES
CNc1cc(c(cc1)OC)OC
Common name
3,4-dimethoxy-N-methyl-aniline
IUPAC name
3,4-dimethoxy-N-methyl-aniline
SMILES
CNc1cc(c(cc1)OC)OC
INCHI
InChI=1S/C9H13NO2/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6,10H,1-3H3
FORMULA
C9H13NO2
Common name
3,4-dimethoxy-N-methyl-aniline
IUPAC name
3,4-dimethoxy-N-methyl-aniline
Molecular weight
167.205
clogP
1.504
clogS
-2.630
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
30.49
Number of Rings
1
Rotatable Bond
3
| 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 . |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1bzf_ligand_4_10.mol2 | 1bzf | 1 | -5.74 | O(C)c1c(OC)cc(cc1)NC | 12 |
| 1bzf_ligand_4_12.mol2 | 1bzf | 1 | -5.71 | O(C)c1ccc(cc1OC)NC | 12 |
| 3fi2_ligand_3_77.mol2 | 3fi2 | 0.847826 | -5.86 | O(C)c1cc(NC=O)ccc1OC | 13 |
| 3fi2_ligand_3_56.mol2 | 3fi2 | 0.847826 | -5.82 | O(C)c1ccc(NC=O)cc1OC | 13 |
| 3fi3_ligand_3_45.mol2 | 3fi3 | 0.847826 | -5.72 | C(=O)Nc1cc(c(cc1)OC)OC | 13 |
| 3fi3_ligand_3_43.mol2 | 3fi3 | 0.847826 | -5.71 | C(=O)Nc1ccc(c(c1)OC)OC | 13 |
| 1bzf_ligand_3_10.mol2 | 1bzf | 0.846154 | -5.88 | O(C)c1cc(ccc1)NC | 10 |
| 1bzf_ligand_3_12.mol2 | 1bzf | 0.846154 | -5.84 | O(C)c1cccc(c1)NC | 10 |
| 3fui_ligand_4_10.mol2 | 3fui | 0.794872 | -7.01 | COc1ccc(cc1)NC | 10 |
| 4o78_ligand_3_13.mol2 | 4o78 | 0.794872 | -6.31 | O(C)c1cc(ccc1OC)N | 11 |
108 ,
11
