General Property |
Molceule ID (DB) | EGIN0001406 |
Inhibitor Class | Thieno-pyrimidine |
Molecule Name in Refrence Article | 15f compound |
IUPAC Name | (3R,5S)-5-[2-(4-{[3-chloro-4-(pyridin-2-yloxy)phenyl]amino}thieno[3,2-d]pyrimidin-6-yl)ethynyl]pyrrolidin-3-yl morpholine-4-carboxylate |
Formula | C28H25ClN6O4S |
Mass | 577.054 |
Exact Mass | 576.1346517 |
Composition | C (58.28%), H (4.37%), Cl (6.14%), N (14.56%), O (11.09%), S (5.56%) |
Atom Count | 65 |
PI | 11.34 |
Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)Oc1ncccc1)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1 |
InChI | 1S/C28H25ClN6O4S/c29-22-14-19(5-7-24(22)39-25-3-1-2-8-30-25)34-27-26-23(32-17-33-27)15-21(40-26)6-4-
18-13-20(16-31-18)38-28(36)35-9-11-37-12-10-35/h1-3,5,7-8,14-15,17-18,20,31H,9-13,16H2,(H,32,33,34)/
t18-,20-/m1/s1 |
InChIKey | LJKWMYHCZOUEOQ-UYAOXDASSA-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 | 19208477 |
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 |
25263250
|
Drug Bank Link | - |
ChemSpider Link | 23335526 |
ChEMBL Link | CHEMBL453398 |