General Property |
Molceule ID (DB) | EGIN0004497 |
Inhibitor Class | Pyrrolo-pyrimidine |
Molecule Name in Refrence Article | 48m |
IUPAC Name | N-[2-(4-{[4-(1,2-benzothiazol-4-yloxy)-3-chlorophenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethyl]-2-methanesulfonyl-2-methylpropanamide |
Formula | C26H25ClN6O4S2 |
Mass | 585.098 |
Exact Mass | 584.1067224 |
Composition | C (53.37%), H (4.31%), Cl (6.06%), N (14.36%), O (10.94%), S (10.96%) |
Atom Count | 64 |
PI | 9.98 |
Smiles | c1(c2n(ccc2ncn1)CCNC(=O)C(C)(C)S(=O)(=O)C)Nc1ccc(c(c1)Cl)Oc1c2cnsc2ccc1 |
InChI | 1S/C26H25ClN6O4S2/c1-26(2,39(3,35)36)25(34)28-10-12-33-11-9-19-23(33)24(30-15-29-19)32-16-7-8-21(18(
27)13-16)37-20-5-4-6-22-17(20)14-31-38-22/h4-9,11,13-15H,10,12H2,1-3H3,(H,28,34)(H,29,30,32) |
InChIKey | SVRFIUCPQRDGOA-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0004497.png) | Structure Backbone | ![](./frame/f_EGIN0004497.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 | 22439974 |
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 |
57413593
|
Drug Bank Link | - |
ChemSpider Link | 28505537 |
ChEMBL Link | - |