Details of the Drug

General Information of Drug (ID: DM5XH2C)

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
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Approved [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 498.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 12
Chemical Identifiers
Formula
C20H20N8Na2O5
IUPAC Name
disodium;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
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
Cross-matching ID
PubChem CID
11329481
ChEBI ID
CHEBI:50679
CAS Number
7413-34-5
TTD ID
D0D3DU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydrofolate reductase (DHFR) TTYZVDJ DYR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.