| General Property |
| Molceule ID (DB) | EGIN0005025 |
| Inhibitor Class | Pyrrolo-pyrimidine |
| Molecule Name in Refrence Article | 1b |
| IUPAC Name | N-{2-[4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy] phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-2-(methylsulfonyl)propanamide |
| Formula | C25H23ClF3N5O4S |
| Mass | 581.994 |
| Exact Mass | 581.111137261 |
| Composition | C (51.59%), H (3.98%), Cl (6.09%), F (9.79%), N (12.03%), O (11%), S (5.51%) |
| Atom Count | 62 |
| PI | 7.27 |
| Smiles | [H]N(C(=O)[C@]([H])(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])C([H])([H])C([H])([H])N1C([H])=C([H])C2=NC([H])=NC(N([H])C3=C([H])C([H])=C(OC4=C([H])C([H])=C([H])C(=C4[H])C(F)(F)F)C(Cl)=C3[H])=C12 |
| InChI | 1S/C25H23ClF3N5O4S/c1-15(39(2,36)37)24(35)30-9-11-34-10-8-20-22(34)23(32-14-31-20)33-17-6-7-21(19(26
)13-17)38-18-5-3-4-16(12-18)25(27,28)29/h3-8,10,12-15H,9,11H2,1-2H3,(H,30,35)(H,31,32,33)/t15-/m0/s1 |
| InChIKey | XJMBQSMRJLKLBY-HNNXBMFYSA-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 | 22980219 |
| 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 |
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| Drug Bank Link | - |
| ChemSpider Link | - |
| ChEMBL Link | - |
