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
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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)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1993))
Withdrawn drug? Yes
IUPAC Name Click here for help
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
DrugBank Ligand DB01157
DrugCentral Ligand 2757
GtoPdb PubChem SID 223365948
PubChem CID 5583
Search Google for chemical match using the InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-N
Wikipedia Trimetrexate