General Property |
Molceule ID (DB) | EGIN0001589 |
Inhibitor Class | Pyrimidine |
Molecule Name in Refrence Article | 6j compound |
IUPAC Name | (3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl N-(2-methanesulfonylethyl)carbamate |
Formula | C29H27ClFN5O5S2 |
Mass | 644.137 |
Exact Mass | 643.1126163 |
Composition | C (54.07%), H (4.22%), Cl (5.5%), F (2.95%), N (10.87%), O (12.42%), S (9.96%) |
Atom Count | 70 |
PI | 10.99 |
Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)OCc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)NCCS(=O)(=O)C |
InChI | 1S/C29H27ClFN5O5S2/c1-43(38,39)10-9-32-29(37)41-22-12-20(33-15-22)5-7-23-14-25-27(42-23)28(35-17-34-
25)36-21-6-8-26(24(30)13-21)40-16-18-3-2-4-19(31)11-18/h2-4,6,8,11,13-14,17,20,22,33H,9-10,12,15-16H
2,1H3,(H,32,37)(H,34,35,36)/t20-,22-/m1/s1 |
InChIKey | NWDMCJXGXJGDKM-IFMALSPDSA-N |
2D Structure | ![](./image/EGIN0001589.png) | Structure Backbone | ![](./frame/f_EGIN0001589.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 | 19028424 |
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 |
25263272
|
Drug Bank Link | - |
ChemSpider Link | 23344602 |
ChEMBL Link | CHEMBL504034 |