General Property |
Molceule ID (DB) | EGIN0001217 |
Inhibitor Class | Anilino-quinoline |
Molecule Name in Refrence Article | 5 compound |
IUPAC Name | N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-5-[(3S)-1,2-dithiolan-3-yl]pentanamide |
Formula | C22H23BrN4OS2 |
Mass | 503.478 |
Exact Mass | 502.0496654 |
Composition | C (52.48%), H (4.6%), Br (15.87%), N (11.13%), O (3.18%), S (12.74%) |
Atom Count | 53 |
PI | 8.97 |
Smiles | c12c(ccc(c1)NC(=O)CCCC[C@@H]1SSCC1)ncnc2Nc1cc(ccc1)Br |
InChI | 1S/C22H23BrN4OS2/c23-15-4-3-5-16(12-15)27-22-19-13-17(8-9-20(19)24-14-25-22)26-21(28)7-2-1-6-18-10-1
1-29-30-18/h3-5,8-9,12-14,18H,1-2,6-7,10-11H2,(H,26,28)(H,24,25,27)/t18-/m0/s1 |
InChIKey | VSIAAVPIPYALAJ-SFHVURJKSA-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 | 17154492 |
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 | 23276946 |
ChEMBL Link | CHEMBL217825 |