General Property |
Molceule ID (DB) | EGIN0001976 |
Inhibitor Class | Pyrazolo-pyrimidine |
Molecule Name in Refrence Article | 12a compound |
IUPAC Name | 1-(2-{[4-({3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol |
Formula | C25H26ClFN6O3 |
Mass | 512.964 |
Exact Mass | 512.1738946 |
Composition | C (58.54%), H (5.11%), Cl (6.91%), F (3.7%), N (16.38%), O (9.36%) |
Atom Count | 62 |
PI | 8.05 |
Smiles | n1cnc(c2c1[nH]nc2OCCN1CC[C@H](CC1)O)Nc1ccc(c(c1)Cl)OCc1cc(ccc1)F |
InChI | 1S/C25H26ClFN6O3/c26-20-13-18(4-5-21(20)36-14-16-2-1-3-17(27)12-16)30-23-22-24(29-15-28-23)31-32-25(
22)35-11-10-33-8-6-19(34)7-9-33/h1-5,12-13,15,19,34H,6-11,14H2,(H2,28,29,30,31,32) |
InChIKey | ZXQYLBWEILBYIE-UHFFFAOYSA-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 | 18182285 |
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 |
11620487
|
Drug Bank Link | - |
ChemSpider Link | 9795235 |
ChEMBL Link | CHEMBL255376 |