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 | ![](./image/EGIN0005025.png) | Structure Backbone | ![](./frame/f_EGIN0005025.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 | 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 | - |