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CHEBI:63723 - pemetrexed disodium heptahydrate
| Formula | C20H19N5O6.7H2O.2Na |
| Net Charge | 0 |
| Average Mass | 597.486 |
| Monoisotopic Mass | 597.18702 |
| SMILES | Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1.O.O.O.O.O.O.O.[Na+].[Na+] |
| 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 |
| Roles Classification |
|---|
| Biological Roles: | 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). 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 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). 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). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 |