General Property |
Molceule ID (DB) | EGIN0000455 |
Inhibitor Class | Benzoic nitrogen mustard derivative |
Molecule Name in Refrence Article | 5i compound |
IUPAC Name | 4-[bis(2-chloroethyl)amino]-N-(4-bromophenyl)benzamide |
Formula | C17H17BrCl2N2O |
Mass | 416.14 |
Exact Mass | 413.9901312 |
Composition | C (49.07%), H (4.12%), Br (19.2%), Cl (17.04%), N (6.73%), O (3.84%) |
Atom Count | 40 |
PI | 6.2 |
Smiles | c1cc(ccc1N(CCCl)CCCl)C(=O)Nc1ccc(cc1)Br |
InChI | 1S/C17H17BrCl2N2O/c18-14-3-5-15(6-4-14)21-17(23)13-1-7-16(8-2-13)22(11-9-19)12-10-20/h1-8H,9-12H2,(H
,21,23) |
InChIKey | BLKHBMPRDHTKGF-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0000455.png) | Structure Backbone | ![](./frame/f_EGIN0000455.png) |
|
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 | 20005116 |
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 |
-
|
Drug Bank Link | - |
ChemSpider Link | 24645006 |
ChEMBL Link | CHEMBL589831 |