Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5555)
Drug Name
Methotrexate Sodium
Synonyms
Methotrexate disodium salt; 7413-34-5; Sodium methotrexate; MTX disodium; methotrexate disodium; UNII-3IG1E710ZN; 3IG1E710ZN; CHEBI:50679; Amethopterin sodium; Disodium methotrexate; Methotrexat dinatrium; Mexate-Aq Preserved; Methotrexate sodium salt; EINECS 231-022-0; 59-05-2 (Parent); Methotrexate Preservative Free; 4-Amino-N(sup 10)-methylpteroylglutamic acid disodium salt; METHOTREXATE SODIUM PRESERVATIVE FREE
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 498.4 Topological Polar Surface Area 216
Heavy Atom Count 35 Rotatable Bond Count 7
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
11329481
ChEBI ID
CHEBI:50679
CAS Number
7413-34-5
TTD Drug ID
D0D3DU
Formula
C20H20N8Na2O5
Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[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
InChIKey
DASQOOZCTWOQPA-GXKRWWSZSA-L
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
7-hydroxymethotrexate DM015469
5484402
Oxidation - Oxidation 1 [2] , [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013772 Methotrexate Sodium 7-hydroxymethotrexate Oxidation - Oxidation xdhAC [2], [3]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Determination of methotrexate and its major metabolite, 7-hydroxymethotrexate, using capillary zone electrophoresis and laser-induced fluorescence detection
3 In vitro-in vivo correlation for intrinsic clearance for drugs metabolized by human aldehyde oxidase

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