General Property |
Molceule ID (DB) | EGIN0000335 |
Inhibitor Class | Thiazepine |
Molecule Name in Refrence Article | 3a compound |
IUPAC Name | N-(3-bromophenyl)-13,14-dimethoxy-2-thia-4,6,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-amine |
Formula | C19H17BrN4O2S |
Mass | 445.333 |
Exact Mass | 444.0255591 |
Composition | C (51.24%), H (3.85%), Br (17.94%), N (12.58%), O (7.19%), S (7.2%) |
Atom Count | 44 |
PI | 8.49 |
Smiles | c12c(ncnc1Nc1cc(ccc1)Br)Sc1c(CN2)cc(c(c1)OC)OC |
InChI | 1S/C19H17BrN4O2S/c1-25-14-6-11-9-21-17-18(24-13-5-3-4-12(20)7-13)22-10-23-19(17)27-16(11)8-15(14)26-
2/h3-8,10,21H,9H2,1-2H3,(H,22,23,24) |
InChIKey | ZWXBOUXHSQCYIY-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0000335.png) | Structure Backbone | ![](./frame/f_EGIN0000335.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 | 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 |
11619195
|
Drug Bank Link | - |
ChemSpider Link | 9793943 |
ChEMBL Link | CHEMBL425965 |