General Property |
Molceule ID (DB) | EGIN0001412 |
Inhibitor Class | Thieno-pyrimidine |
Molecule Name in Refrence Article | 15l compound |
IUPAC Name | (3R,5S)-5-{2-[4-({3-chloro-4-[(3-fluorophenyl)sulfanyl]phenyl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate |
Formula | C29H25ClFN5O3S2 |
Mass | 610.122 |
Exact Mass | 609.107137 |
Composition | C (57.09%), H (4.13%), Cl (5.81%), F (3.11%), N (11.48%), O (7.87%), S (10.51%) |
Atom Count | 66 |
PI | 11.13 |
Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)Sc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1 |
InChI | 1S/C29H25ClFN5O3S2/c30-24-14-20(5-7-26(24)40-22-3-1-2-18(31)12-22)35-28-27-25(33-17-34-28)15-23(41-2
7)6-4-19-13-21(16-32-19)39-29(37)36-8-10-38-11-9-36/h1-3,5,7,12,14-15,17,19,21,32H,8-11,13,16H2,(H,3
3,34,35)/t19-,21-/m1/s1 |
InChIKey | RJZPDKUWHMCJNM-TZIWHRDSSA-N |
2D Structure | ![](./image/EGIN0001412.png) | Structure Backbone | ![](./frame/f_EGIN0001412.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 | 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 |
25263256
|
Drug Bank Link | - |
ChemSpider Link | 23335696 |
ChEMBL Link | CHEMBL501050 |