| General Property |
| Molceule ID (DB) | EGIN0000343 |
| Inhibitor Class | Thiazepine |
| Molecule Name in Refrence Article | 3i compound |
| IUPAC Name | N-(3-bromo-4-methylphenyl)-13,14-dimethoxy-5-methyl-2-thia-4,6,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-amine |
| Formula | C21H21BrN4O2S |
| Mass | 473.386 |
| Exact Mass | 472.0568593 |
| Composition | C (53.28%), H (4.47%), Br (16.88%), N (11.84%), O (6.76%), S (6.77%) |
| Atom Count | 50 |
| PI | 8.97 |
| Smiles | c12c(nc(nc1Nc1cc(c(cc1)C)Br)C)Sc1c(CN2)cc(c(c1)OC)OC |
| InChI | 1S/C21H21BrN4O2S/c1-11-5-6-14(8-15(11)22)26-20-19-21(25-12(2)24-20)29-18-9-17(28-4)16(27-3)7-13(18)1
0-23-19/h5-9,23H,10H2,1-4H3,(H,24,25,26) |
| InChIKey | OYMNJBZYHVIAFZ-UHFFFAOYSA-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 | 16887347 |
| 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 |
11705545
|
| Drug Bank Link | - |
| ChemSpider Link | 9880268 |
| ChEMBL Link | CHEMBL383999 |
