General Property |
Molceule ID (DB) | EGIN0000421 |
Inhibitor Class | Cinnamic acid metronidazole ester |
Molecule Name in Refrence Article | 3i compound |
IUPAC Name | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl (2E)-3-[4-(benzyloxy)phenyl]prop-2-enoate |
Formula | C22H21N3O5 |
Mass | 407.4192 |
Exact Mass | 407.1481208 |
Composition | C (64.86%), H (5.2%), N (10.31%), O (19.64%) |
Atom Count | 51 |
PI | 11.87 |
Smiles | c1cc(ccc1/C=C/C(=O)OCCn1c(ncc1N(=O)=O)C)OCc1ccccc1 |
InChI | 1S/C22H21N3O5/c1-17-23-15-21(25(27)28)24(17)13-14-29-22(26)12-9-18-7-10-20(11-8-18)30-16-19-5-3-2-4-
6-19/h2-12,15H,13-14,16H2,1H3/b12-9+ |
InChIKey | JONMXSMABKQCRS-FMIVXFBMSA-N |
2D Structure | ![](./image/EGIN0000421.png) | Structure Backbone | ![](./frame/f_EGIN0000421.png) |
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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 | 20594859 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | No activity data against other kinases present in database |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 25036406 |
ChEMBL Link | CHEMBL1173783 |