IUPAC name
5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine
SMILES
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC
Compound class
Antifungal Agents; Antiprotozoal Agents; Folic Acid Antagonists; Antimetabolites, Antineoplastic; Antibiotics; Antiparasitic Products, Insecticides and Repellents;
Therapeutic area
For use, with concurrent leucovorin administration (leucovorin protection), as an alternative therapy for the treatment of moderate-to-severe .
Common name
Trimetrexate
IUPAC name
5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine
SMILES
COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC
INCHI
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
FORMULA
C19H23N5O3
Common name
Trimetrexate
IUPAC name
5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazoline-2,4-diamine
Molecular weight
369.418
clogP
2.207
clogS
-5.696
HBond Acceptor
5
HBond Donor
5
Total Polar Surface Area
117.54
Number of Rings
3
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00298 | 1,2,3-trimethoxybenzene |
|
O(C)c1c(cccc1OC)OC | 0.0034 |
| FDBF02607 | 4-methoxyaniline |
|
c1(ccc(cc1)OC)N | 0.0003 |
| FDBF02608 | 3-methoxyaniline |
|
c1(cccc(c1)OC)N | 0.0010 |
| FDBF02609 | 3,4-dimethoxyaniline |
|
c1(cc(c(cc1)OC)OC)N | 0.0003 |
| FDBF02610 | 3-methoxy-N-methyl-aniline |
|
CNc1cc(ccc1)OC | 0.0007 |
| FDBF02612 | 3,5-dimethoxyaniline |
|
c1(cc(cc(c1)OC)OC)N | 0.0003 |
| FDBF02614 | 3,4,5-trimethoxyaniline |
|
c1(cc(c(c(c1)OC)OC)OC)N | 0.0003 |
| FDBF02615 | 3,5-dimethoxy-N-methyl-aniline |
|
CNc1cc(cc(c1)OC)OC | 0.0003 |
