General Property |
Molceule ID (DB) | EGIN0000920 |
Inhibitor Class | Pyrido-pyrimidine |
Molecule Name in Refrence Article | 31 compound |
IUPAC Name | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}-N'-[3-(morpholin-4-yl)propyl]but-2-enediamide |
Formula | C24H25ClFN7O3 |
Mass | 513.952 |
Exact Mass | 513.1691436 |
Composition | C (56.09%), H (4.9%), Cl (6.9%), F (3.7%), N (19.08%), O (9.34%) |
Atom Count | 61 |
PI | 9.57 |
Smiles | n1cnc2c(c1Nc1ccc(c(c1)Cl)F)cc(nc2)NC(=O)/C=C/C(=O)NCCCN1CCOCC1 |
InChI | 1S/C24H25ClFN7O3/c25-18-12-16(2-3-19(18)26)31-24-17-13-21(28-14-20(17)29-15-30-24)32-23(35)5-4-22(34
)27-6-1-7-33-8-10-36-11-9-33/h2-5,12-15H,1,6-11H2,(H,27,34)(H,28,32,35)(H,29,30,31)/b5-4+ |
InChIKey | KNXXEFGLJICDBL-SNAWJCMRSA-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 | 11462982 |
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 |
5329092
|
Drug Bank Link | - |
ChemSpider Link | 4486254 |
ChEMBL Link | CHEMBL138940 |