General Property |
Molceule ID (DB) | EGIN0001414 |
Inhibitor Class | Thieno-pyrimidine |
Molecule Name in Refrence Article | 15n compound |
IUPAC Name | (3R,5S)-5-{2-[4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate |
Formula | C31H28FN7O3S |
Mass | 597.663 |
Exact Mass | 597.1958367 |
Composition | C (62.3%), H (4.72%), F (3.18%), N (16.41%), O (8.03%), S (5.37%) |
Atom Count | 71 |
PI | 11.15 |
Smiles | n1cnc2c(c1Nc1ccc3c(c1)cnn3Cc1cccc(c1)F)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1 |
InChI | 1S/C31H28FN7O3S/c32-22-3-1-2-20(12-22)18-39-28-7-5-24(13-21(28)16-36-39)37-30-29-27(34-19-35-30)15-2
6(43-29)6-4-23-14-25(17-33-23)42-31(40)38-8-10-41-11-9-38/h1-3,5,7,12-13,15-16,19,23,25,33H,8-11,14,
17-18H2,(H,34,35,37)/t23-,25-/m1/s1 |
InChIKey | LRLNQABHVFTDEO-ILBGXUMGSA-N |
2D Structure | ![](./image/EGIN0001414.png) | Structure Backbone | ![](./frame/f_EGIN0001414.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 |
25263258
|
Drug Bank Link | - |
ChemSpider Link | 23335698 |
ChEMBL Link | CHEMBL510845 |