TRIMETREXATE

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Synonyms
Status
Molecule Category Free-form
ATC P01AX07
UNII UPN4ITI8T4
EPA CompTox DTXSID3023714

Structure

InChI Key NOYPYLRCIDNJJB-UHFFFAOYSA-N
Smiles COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N5O3
Molecular Weight 369.43
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

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1.35-260 - 0.06-83 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- 40 - 1.9 -
Chlorocebus sabaeus
- 16 - - -
Cricetulus griseus
- 4.1-25 - - -
Escherichia coli
- 7-10 - - -
Homo sapiens
- 1.8-770 - - -
Lactobacillus casei
- 27-260 - - -
Mus musculus
- 2.7-6.3 - - -
Mycobacterium avium
- 1.5-1.5 - - -
Plasmodium falciparum
- 1.9-44.66 - - -
Pneumocystis carinii
- 10-47 - 0.71 -
Pneumocystis jirovecii
- 2.1-2.1 - - -
Rattus norvegicus
- 3-3 - - -
Toxoplasma gondii
- 1.35-20 - - -
Trypanosoma cruzi
- 20.2 - 6.6 -

Cross References

Resources Reference
ChEMBL CHEMBL119
DrugBank DB01157
DrugCentral 2757
FDA SRS UPN4ITI8T4
Human Metabolome Database HMDB0015288
Guide to Pharmacology 7613
KEGG C11154
PharmGKB PA451790
PubChem 5583
SureChEMBL SCHEMBL3983
ZINC ZINC000000598852
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