General Property |
Molceule ID (DB) | EGIN0000099 |
Inhibitor Class | Benzo-dioxane |
Molecule Name in Refrence Article | 3q compound |
IUPAC Name | (7S)-N-(3-chloro-4-fluorophenyl)-7-[2-(piperidin-4-yl)ethyl]-7H,8H-[1,4]dioxino[2,3-g]quinazolin-4-amine |
Formula | C23H24ClFN4O2 |
Mass | 442.914 |
Exact Mass | 442.1571819 |
Composition | C (62.37%), H (5.46%), Cl (8%), F (4.29%), N (12.65%), O (7.22%) |
Atom Count | 55 |
PI | 13.22 |
Smiles | Fc1c(Cl)cc(Nc2ncnc3cc4c(O[C@@H](CCC5CCNCC5)CO4)cc23)cc1 |
InChI | 1S/C23H24ClFN4O2/c24-18-9-15(2-4-19(18)25)29-23-17-10-22-21(11-20(17)27-13-28-23)30-12-16(31-22)3-1-
14-5-7-26-8-6-14/h2,4,9-11,13-14,16,26H,1,3,5-8,12H2,(H,27,28,29)/t16-/m0/s1 |
InChIKey | SHJZPYAVXFIIHV-INIZCTEOSA-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 | 21732342 |
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 |
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Drug Bank Link | - |
ChemSpider Link | - |
ChEMBL Link | - |