General Property |
Molceule ID (DB) | EGIN0001984 |
Inhibitor Class | Pyrazolo-pyrimidine |
Molecule Name in Refrence Article | 12i compound |
IUPAC Name | 1-{2-[(4-{[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]ethyl}piperidin-4-ol |
Formula | C25H29N7O4 |
Mass | 491.5423 |
Exact Mass | 491.2281025 |
Composition | C (61.09%), H (5.95%), N (19.95%), O (13.02%) |
Atom Count | 65 |
PI | 8.05 |
Smiles | n1cnc(c2c1[nH]nc2OCCN1CC[C@H](CC1)O)Nc1ccc(c(c1)OC)OCc1ncccc1 |
InChI | 1S/C25H29N7O4/c1-34-21-14-17(5-6-20(21)36-15-18-4-2-3-9-26-18)29-23-22-24(28-16-27-23)30-31-25(22)35
-13-12-32-10-7-19(33)8-11-32/h2-6,9,14,16,19,33H,7-8,10-13,15H2,1H3,(H2,27,28,29,30,31) |
InChIKey | VMDUWDNQTGHKSN-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 |
11569434
|
Drug Bank Link | - |
ChemSpider Link | 9744204 |
ChEMBL Link | CHEMBL401713 |