General Property |
Molceule ID (DB) | EGIN0000553 |
Inhibitor Class | Anilino-quinazoline |
Molecule Name in Refrence Article | 25 compound |
IUPAC Name | 6-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]-7-methoxy-N-[4-(trifluoromethoxy)phenyl]quinazolin-4-amine |
Formula | C26H21F3N4O4S |
Mass | 542.53 |
Exact Mass | 542.1235605 |
Composition | C (57.56%), H (3.9%), F (10.51%), N (10.33%), O (11.8%), S (5.91%) |
Atom Count | 59 |
PI | 10.56 |
Smiles | c12c(cc(c(c1)OCCCSc1nc3c(o1)cccc3)OC)ncnc2Nc1ccc(cc1)OC(F)(F)F |
InChI | 1S/C26H21F3N4O4S/c1-34-22-14-20-18(24(31-15-30-20)32-16-7-9-17(10-8-16)37-26(27,28)29)13-23(22)35-11
-4-12-38-25-33-19-5-2-3-6-21(19)36-25/h2-3,5-10,13-15H,4,11-12H2,1H3,(H,30,31,32) |
InChIKey | ATVWBFZXXLXMRW-UHFFFAOYSA-N |
2D Structure | ![](./image/EGIN0000553.png) | Structure Backbone | ![](./frame/f_EGIN0000553.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 | 18771819 |
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 | 24619457 |
ChEMBL Link | CHEMBL550853 |