PIRITREXIM

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Synonyms
Status
Molecule Category Free-form
UNII MK2A783ZUT
EPA CompTox DTXSID20223032

Structure

InChI Key VJXSSYDSOJBUAV-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChI
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5O2
Molecular Weight 325.37
AlogP 2.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 109.17
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Dihydrofolate reductase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.61-43 - 0.025-38 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Candida albicans
- 40 - 1.9 -
Chlorocebus sabaeus
- 30 - - -
Escherichia coli
- 31 - - -
Homo sapiens
- 2-260 - - -
Mus musculus
- 21-76 - - -
Mycobacterium avium
- 0.61-0.61 - - -
Pneumocystis carinii
- 0-38 - 0.143 -
Pneumocystis jirovecii
- 1.6-41 - - -
Rattus norvegicus
- 1-4.4 - - -
Toxoplasma gondii
- 0-43 - - -

Target Conservation

Protein: Dihydrofolate reductase
Description: Dihydrofolate reductase
Organism : Homo sapiens
P00374 ENSG00000228716

Cross References

Resources Reference
ChEMBL CHEMBL7492
DrugBank DB03695
FDA SRS MK2A783ZUT
Guide to Pharmacology 7414
PDB MXA
PubChem 54369
SureChEMBL SCHEMBL8124
ZINC ZINC000000000640
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