Chemical Component Summary | |
|---|---|
| Name | TOMUDEX |
| Synonyms | ZD1694; Raltitrexed |
| Identifiers | (2S)-2-[[5-[methyl-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl]amino]thiophen-2-yl]carbonylamino]pentanedioic acid |
| Formula | C21 H22 N4 O6 S |
| Molecular Weight | 458.488 |
| Type | NON-POLYMER |
| Isomeric SMILES | CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| InChI | InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 |
| InChIKey | IVTVGDXNLFLDRM-HNNXBMFYSA-N |
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 1 |
| Bond Count | 56 |
| Aromatic Bond Count | 11 |
Drug Info: DrugBank
| DrugBank ID | DB00293? |
|---|---|
| Name | Raltitrexed |
| Groups |
|
| Description | Raltitrexed (brand name Tomudex®) is a chemotherapy drug manufactured AstraZeneca Company, is an antimetabolite used in chemotherapy. It is an inhibitor of thymidylate synthase. |
| Synonyms |
|
| Brand Names | Tomudex |
| Indication | For the treatment of malignant neoplasm of colon and rectum |
| Categories |
|
| ATC-Code | L01BA03 |
| CAS number | 112887-68-0 |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| Thymidylate synthase | MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDR... | unknown | inhibitor |
| Folylpolyglutamate synthase, mitochondrial | MSRARSHLRAALFLAAASARGITTQVAARRGLSAWPVPQEPSMEYQDAVR... | unknown | antagonist |
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL225071 |
| PubChem | 5281913, 135400182, 104758 |
| ChEMBL | CHEMBL225071 |
| ChEBI | CHEBI:5847 |
