trimetrexate   Click here for help

GtoPdb Ligand ID: 7613

Synonyms: CI-898 | Neutrexin® | trimetrexate glucuronate
Approved drug
trimetrexate is an approved drug (FDA (1993))
Compound class: Synthetic organic
Comment: Trimetrexate is a quinazoline derivative dihydrofolate reductase inhibitor [6]. Chemically it is a methotrexate (MTX) analogue.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 117.54
Molecular weight 369.18
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(NCc2ccc3c(c2C)c(N)nc(n3)N)cc(c1OC)OC
Isomeric SMILES COc1cc(NCc2ccc3c(c2C)c(N)nc(n3)N)cc(c1OC)OC
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)
InChI Key NOYPYLRCIDNJJB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1993))
Withdrawn drug? Yes
IUPAC Name Click here for help
5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine
International Nonproprietary Names Click here for help
INN number INN
5103 trimetrexate
Synonyms Click here for help
CI-898 | Neutrexin® | trimetrexate glucuronate
Database Links Click here for help
CAS Registry No. 52128-35-5
ChEMBL Ligand CHEMBL119
DrugBank Ligand DB01157
DrugCentral Ligand 2757
GtoPdb PubChem SID 223365948
PubChem CID 5583
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Wikipedia Trimetrexate