General Property |
Molceule ID (DB) | EGIN0001405 |
Inhibitor Class | Thieno-pyrimidine |
Molecule Name in Refrence Article | 15e compound |
IUPAC Name | (3R,5S)-5-[2-(4-{[5-(pyridin-2-yloxy)naphthalen-2-yl]amino}thieno[3,2-d]pyrimidin-6-yl)ethynyl]pyrrolidin-3-yl morpholine-4-carboxylate |
Formula | C32H28N6O4S |
Mass | 592.668 |
Exact Mass | 592.1892741 |
Composition | C (64.85%), H (4.76%), N (14.18%), O (10.8%), S (5.41%) |
Atom Count | 71 |
PI | 11.32 |
Smiles | n1cnc2c(c1Nc1cc3c(cc1)c(ccc3)Oc1ccccn1)sc(c2)C#C[C@H]1NC[C@@H](C1)OC(=O)N1CCOCC1 |
InChI | 1S/C32H28N6O4S/c39-32(38-12-14-40-15-13-38)41-24-17-22(34-19-24)7-9-25-18-27-30(43-25)31(36-20-35-27
)37-23-8-10-26-21(16-23)4-3-5-28(26)42-29-6-1-2-11-33-29/h1-6,8,10-11,16,18,20,22,24,34H,12-15,17,19
H2,(H,35,36,37)/t22-,24-/m1/s1 |
InChIKey | IUDNEWGUEHBBOQ-ISKFKSNPSA-N |
2D Structure | | Structure Backbone | |
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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 |
25263249
|
Drug Bank Link | - |
ChemSpider Link | 23335464 |
ChEMBL Link | CHEMBL452716 |