For research use only. Not for therapeutic Use.
10-Formyl-5,8-dideazafolic acid is a thymidylate synthase inhibitor[1].
| Catalog Number | I045201 |
| CAS Number | 61038-31-1 |
| Synonyms | (2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid |
| Molecular Formula | C22H21N5O7 |
| Purity | ≥95% |
| InChI | InChI=1S/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m0/s1 |
| InChIKey | QHUBQNFYSLRYQG-KRWDZBQOSA-N |
| SMILES | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2=CC3=C(C=C2)N=C(NC3=O)N)C=O |
| Reference | [1]. Reddy MR, et, al. Calculation of solvation and binding free energy differences for folate-based inhibitors of the enzyme thymidylate synthase. J. Am. Chem. Soc. 1992, 114, 26, 10117-10122. |
