Common name
3,5-dimethoxy-N-methyl-aniline
IUPAC name
3,5-dimethoxy-N-methyl-aniline
SMILES
CNc1cc(cc(c1)OC)OC
Common name
3,5-dimethoxy-N-methyl-aniline
IUPAC name
3,5-dimethoxy-N-methyl-aniline
SMILES
CNc1cc(cc(c1)OC)OC
INCHI
InChI=1S/C9H13NO2/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6,10H,1-3H3
FORMULA
C9H13NO2
Common name
3,5-dimethoxy-N-methyl-aniline
IUPAC name
3,5-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_11.mol2 | 1bzf | 1 | -5.75 | O(C)c1cc(cc(OC)c1)NC | 12 |
| 1bzf_ligand_3_10.mol2 | 1bzf | 0.891892 | -5.88 | O(C)c1cc(ccc1)NC | 10 |
| 1bzf_ligand_3_12.mol2 | 1bzf | 0.891892 | -5.84 | O(C)c1cccc(c1)NC | 10 |
| 4umq_ligand_3_0.mol2 | 4umq | 0.857143 | -8.00 | c1(ccccc1)Nc1cc(cc(c1)OC)O | 16 |
| 4d2p_ligand_3_0.mol2 | 4d2p | 0.857143 | -7.94 | N(c1ccccc1)c1cc(cc(OC)c1)O | 16 |
| 3fi2_ligand_3_55.mol2 | 3fi2 | 0.840909 | -5.83 | O(C)c1cc(NC=O)cc(OC)c1 | 13 |
| 3fi3_ligand_3_44.mol2 | 3fi3 | 0.840909 | -5.70 | C(=O)Nc1cc(cc(c1)OC)OC | 13 |
| 2wxo_ligand_3_0.mol2 | 2wxo | 0.810811 | -6.53 | O(C)c1cc(N)cc(OC)c1 | 11 |
| 3eoc_ligand_3_14.mol2 | 3eoc | 0.810811 | -6.23 | O(C)c1cc(OC)cc(c1)N | 11 |
| 4o78_ligand_3_14.mol2 | 4o78 | 0.810811 | -6.21 | O(C)c1cc(cc(OC)c1)N | 11 |
117 ,
12
