METHOTREXATE SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 3IG1E710ZN
EPA CompTox DTXSID3037123
Parent Compound: METHOTREXATE

Structure

InChI Key DASQOOZCTWOQPA-GXKRWWSZSA-L
Smiles CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1.[Na+].[Na+]
InChI
InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N8Na2O5
Molecular Weight 498.41
AlogP 0.27
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 210.54
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 33.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Dihydrofolate reductase inhibitor INHIBITOR DailyMed

Target Conservation

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

Cross References

Resources Reference
ChEBI 50679
ChEMBL CHEMBL3244648
FDA SRS 3IG1E710ZN
PubChem 11329481
SureChEMBL SCHEMBL48420
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