CHEBI:63723 - pemetrexed disodium heptahydrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name pemetrexed disodium heptahydrate
ChEBI ID CHEBI:63723
Definition An organic sodium salt that is the heptahydrate form of pemetrexed disodium. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C20H33N5Na2O13
Net Charge 0
Average Mass 597.48130
Monoisotopic Mass 597.18702
InChI InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/q;2*+1;;;;;;;/p-2/t13-;;;;;;;;;/m0........./s1
InChIKey QJVSMHJWAOSBMD-MYXYZBIASA-L
SMILES O.O.O.O.O.O.O.[Na+].[Na+].Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c[nH]c2[nH]1
Roles Classification
Biological Role(s): antimetabolite
A substance which is structurally similar to a metabolite but which competes with it or replaces it, and so prevents or reduces its normal utilization.
EC 1.5.1.3 (dihydrofolate reductase) inhibitor
An EC 1.5.1.* (oxidoreductase acting on donor CH-NH group, NAD+ or NADP+ as acceptor) inhibitor that interferes with the action of dihydrofolate reductase (EC 1.5.1.3).
EC 2.1.1.45 (thymidylate synthase) inhibitor
An EC 2.1.1.* (methyltransferases) inhibitor that interferes with the action of thymidylate synthase (EC 2.1.1.45).
EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor
An EC 2.1.2.* (hydroxymethyl-, formyl- and related transferases) inhibitor that interferes with the action of phosphoribosylglycinamide formyltransferase (EC 2.1.2.2).
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing pemetrexed disodium heptahydrate (CHEBI:63723) has part pemetrexed disodium (CHEBI:63722)
pemetrexed disodium heptahydrate (CHEBI:63723) has role antimetabolite (CHEBI:35221)
pemetrexed disodium heptahydrate (CHEBI:63723) has role antineoplastic agent (CHEBI:35610)
pemetrexed disodium heptahydrate (CHEBI:63723) has role EC 1.5.1.3 (dihydrofolate reductase) inhibitor (CHEBI:50683)
pemetrexed disodium heptahydrate (CHEBI:63723) has role EC 2.1.1.45 (thymidylate synthase) inhibitor (CHEBI:63720)
pemetrexed disodium heptahydrate (CHEBI:63723) has role EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor (CHEBI:63721)
pemetrexed disodium heptahydrate (CHEBI:63723) is a hydrate (CHEBI:35505)
pemetrexed disodium heptahydrate (CHEBI:63723) is a organic sodium salt (CHEBI:38700)
IUPAC Name
disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate—water (1/7)
Synonym Source
Pemetrexed sodium hydrate KEGG DRUG
Brand Name Source
Alimta KEGG DRUG
Manual Xrefs Databases
D06503 KEGG DRUG
DB00642 DrugBank
View more database links
Registry Number Type Source
15489532 Reaxys Registry Number Reaxys
Last Modified
23 January 2012