EcoDrugPlus


Trade Names	NEUTREXIN
Synonyms	NSC-352122 Neutrexin Trimetrexate d-glucuronate Trimetrexate glucuronate
Status
Molecule Category	Salt-form
UNII	L137U4A79K

Trade Names

NEUTREXIN

Synonyms

NSC-352122

Neutrexin

Trimetrexate d-glucuronate

Trimetrexate glucuronate

Status

Molecule Category

Salt-form

UNII

L137U4A79K


InChI Key	DQOGWKZQQBYYMW-LQGIGNHCSA-N
Smiles	COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C19H23N5O3.C6H10O7/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;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6-/m.0/s1

InChI Key

DQOGWKZQQBYYMW-LQGIGNHCSA-N

Smiles

COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O

InChI

InChI=1S/C19H23N5O3.C6H10O7/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;7-1-2(8)4(5(10)11)13-6(12)3(1)9/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-4,6-9,12H,(H,10,11)/t;1-,2-,3+,4-,6-/m.0/s1

Property Name	Value
Molecular Formula	C25H33N5O10
Molecular Weight	563.56
AlogP	2.74
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	117.54
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H33N5O10

Molecular Weight

563.56

AlogP

2.74

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

117.54

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

27.0

Mechanism of Action	Action	Reference
Dihydrofolate reductase inhibitor	INHIBITOR	DailyMed

Mechanism of Action

Action

Reference

Dihydrofolate reductase inhibitor

INHIBITOR

DailyMed

Resources	Reference
ChEMBL	CHEMBL2218878
FDA SRS	L137U4A79K
KEGG	C11154
PDB	TMQ
PubChem	54949
ZINC	ZINC00598852

Resources

Reference

ChEMBL

FDA SRS

KEGG

PDB

PubChem

ZINC

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIMETREXATE GLUCURONATE

Structure

Physicochemical Descriptors

Pharmacology

Cross References