| General Property |
| Molceule ID (DB) | EGIN0002499 |
| Inhibitor Class | Thieno-pyrimidine |
| Molecule Name in Refrence Article | S-20 compound |
| IUPAC Name | (2E)-4-(diethylamino)-1-(3-{[(1S)-2-hydroxy-1-phenylethyl]amino}-8-thia-4,6,11-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5-tetraen-11-yl)but-2-en-1-one |
| Formula | C25H31N5O2S |
| Mass | 465.611 |
| Exact Mass | 465.219846 |
| Composition | C (64.49%), H (6.71%), N (15.04%), O (6.87%), S (6.89%) |
| Atom Count | 64 |
| PI | 12.12 |
| Smiles | n1cnc(N[C@@H](c2ccccc2)CO)c2c1sc1c2CCN(C1)C(=O)/C=C/CN(CC)CC |
| InChI | 1S/C25H31N5O2S/c1-3-29(4-2)13-8-11-22(32)30-14-12-19-21(15-30)33-25-23(19)24(26-17-27-25)28-20(16-31
)18-9-6-5-7-10-18/h5-11,17,20,31H,3-4,12-16H2,1-2H3,(H,26,27,28)/b11-8+/t20-/m1/s1 |
| InChIKey | ROLISRUBXWRDMG-OJLWIZQOSA-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 | 20961149 |
| 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 |
49788427
|
| Drug Bank Link | - |
| ChemSpider Link | 26364019 |
| ChEMBL Link | CHEMBL1272324 |
