General Property |
Molceule ID (DB) | EGIN0004559 |
Inhibitor Class | Pyrimido-Pyrimidine |
Molecule Name in Refrence Article | 2i |
IUPAC Name | N-[3-(3-methyl-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-1H,2H,3H,4H-pyrimido[4,5-d][1,3]diazin-1-yl)phenyl]prop-2-enamide |
Formula | C27H30N8O2 |
Mass | 498.5795 |
Exact Mass | 498.2491722 |
Composition | C (65.04%), H (6.06%), N (22.47%), O (6.42%) |
Atom Count | 67 |
PI | 10.96 |
Smiles | c1(ccc(cc1)Nc1ncc2c(n1)N(C(=O)N(C2)C)c1cccc(c1)NC(=O)C=C)N1CCN(CC1)C |
InChI | 1S/C27H30N8O2/c1-4-24(36)29-21-6-5-7-23(16-21)35-25-19(18-33(3)27(35)37)17-28-26(31-25)30-20-8-10-22
(11-9-20)34-14-12-32(2)13-15-34/h4-11,16-17H,1,12-15,18H2,2-3H3,(H,29,36)(H,28,30,31) |
InChIKey | LMGUBGLYTIBZRC-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0004559.png) | Structure Backbone | ![](./frame/f_EGIN0004559.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 | 22339342 |
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 |
57341104
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Drug Bank Link | - |
ChemSpider Link | 28528411 |
ChEMBL Link | - |