General Property |
Molceule ID (DB) | EGIN0003511 |
Inhibitor Class | Imidazo-pyridine |
Molecule Name in Refrence Article | 23 compound |
IUPAC Name | N-(2,6-difluorophenyl)-3-{3-[2-({5-ethyl-4-[4-(4-methanesulfonylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl}amino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl}benzamide |
Formula | C43H45F2N9O4S |
Mass | 821.937 |
Exact Mass | 821.3283281 |
Composition | C (62.83%), H (5.52%), F (4.62%), N (15.34%), O (7.79%), S (3.9%) |
Atom Count | 104 |
PI | 7.32 |
Smiles | c1cc(c(c(c1)F)NC(=O)c1cccc(c1)c1c(n2c(n1)cccc2)c1ccnc(n1)Nc1cc(c(cc1OC)N1CC[C@H](CC1)N1CCN(CC1)S(=O)(=O)C)CC)F |
InChI | 1S/C43H45F2N9O4S/c1-4-28-26-35(37(58-2)27-36(28)52-19-15-31(16-20-52)51-21-23-53(24-22-51)59(3,56)57
)48-43-46-17-14-34(47-43)41-39(49-38-13-5-6-18-54(38)41)29-9-7-10-30(25-29)42(55)50-40-32(44)11-8-12
-33(40)45/h5-14,17-18,25-27,31H,4,15-16,19-24H2,1-3H3,(H,50,55)(H,46,47,48) |
InChIKey | SKFDSQFYKXYVPS-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0003511.png) | Structure Backbone | ![](./frame/f_EGIN0003511.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 | 19101143 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | Aurora A | Aurora B | B-Raf | IGF1R | IR | LCK | p-38a | ALL |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 24687091 |
ChEMBL Link | CHEMBL448929 |