| General Property |
| Molceule ID (DB) | EGIN0002059 |
| Inhibitor Class | Nitro-imidazole |
| Molecule Name in Refrence Article | 5 (TX-2036) |
| IUPAC Name | (2R)-1-(4-tert-butylphenoxy)-3-(2-nitro-1H-imidazol-1-yl)propan-2-yl 4-({[(1E)-2,5-dioxocyclopent-3-en-1-ylidene]methyl}amino)benzoate |
| Formula | C29H28N4O7 |
| Mass | 544.5552 |
| Exact Mass | 544.1957993 |
| Composition | C (63.96%), H (5.18%), N (10.29%), O (20.57%) |
| Atom Count | 68 |
| PI | 5.88 |
| Smiles | c1c(ccc(c1)N/C=C1/C(=O)C=CC1=O)C(=O)O[C@@H](COc1ccc(cc1)C(C)(C)C)Cn1ccnc1[N+](=O)[O-] |
| InChI | 1S/C29H28N4O7/c1-29(2,3)20-6-10-22(11-7-20)39-18-23(17-32-15-14-30-28(32)33(37)38)40-27(36)19-4-8-21
(9-5-19)31-16-24-25(34)12-13-26(24)35/h4-16,23,31H,17-18H2,1-3H3/t23-/m1/s1 |
| InChIKey | NUMKSDJRUKJUOU-HSZRJFAPSA-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 |
11203579
|
| Drug Bank Link | - |
| ChemSpider Link | 9378647 |
| ChEMBL Link | CHEMBL490266 |
