General Property |
Molceule ID (DB) | EGIN0000546 |
Inhibitor Class | Anilino-quinazoline |
Molecule Name in Refrence Article | 18 compound |
IUPAC Name | 6-[3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine |
Formula | C25H20ClFN4O2S2 |
Mass | 527.033 |
Exact Mass | 526.0700232 |
Composition | C (56.97%), H (3.82%), Cl (6.73%), F (3.6%), N (10.63%), O (6.07%), S (12.17%) |
Atom Count | 55 |
PI | 10.35 |
Smiles | c12c(cc(c(c1)OCCCSc1nc3c(s1)cccc3)OC)ncnc2Nc1ccc(c(c1)Cl)F |
InChI | 1S/C25H20ClFN4O2S2/c1-32-21-13-20-16(24(29-14-28-20)30-15-7-8-18(27)17(26)11-15)12-22(21)33-9-4-10-3
4-25-31-19-5-2-3-6-23(19)35-25/h2-3,5-8,11-14H,4,9-10H2,1H3,(H,28,29,30) |
InChIKey | AQFJGUYVCSHQAA-UHFFFAOYSA-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 | 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 | 24623632 |
ChEMBL Link | CHEMBL557440 |