| General Property |
| Molceule ID (DB) | EGIN0002058 |
| Inhibitor Class | Nitro-imidazole |
| Molecule Name in Refrence Article | 4 (TX-2031 |
| IUPAC Name | (2S)-1-(tert-butoxy)-3-(2-nitro-1H-imidazol-1-yl)propan-2-yl 4-({[(1E)-2,5-dioxocyclopent-3-en-1-ylidene]methyl}amino)benzoate |
| Formula | C23H24N4O7 |
| Mass | 468.4593 |
| Exact Mass | 468.1644991 |
| Composition | C (58.97%), H (5.16%), N (11.96%), O (23.91%) |
| Atom Count | 58 |
| PI | 5.88 |
| Smiles | c1c(ccc(c1)N/C=C1/C(=O)C=CC1=O)C(=O)O[C@H](COC(C)(C)C)Cn1ccnc1[N+](=O)[O-] |
| InChI | 1S/C23H24N4O7/c1-23(2,3)33-14-17(13-26-11-10-24-22(26)27(31)32)34-21(30)15-4-6-16(7-5-15)25-12-18-19
(28)8-9-20(18)29/h4-12,17,25H,13-14H2,1-3H3/t17-/m0/s1 |
| InChIKey | QEVLNRMSPRSJQH-KRWDZBQOSA-N |
| 2D Structure |  | Structure Backbone |  |
|
| View Structure in Jmol | Click to view 3 d structure Download Mol File |
| Drug Like Property | Druglikeliness |
| Symmetry & Geometry | Symmetry And Geometrical Information |
| Activity & Binding | Activity against isoform and covalant binding information |
| Topological Properties | Descriptors |
| Reference | 18474428 |
| Compounds from Reference | Other compounds from reference |
| Find Similar Compounds | |
| Reported activity against other enzymes | Flt1 | |
| Pub Chem Link |
44586234
|
| Drug Bank Link | - |
| ChemSpider Link | 24701606 |
| ChEMBL Link | CHEMBL484321 |
