General Property |
Molceule ID (DB) | EGIN0004704 |
Inhibitor Class | Anilino-pyrimidine |
Molecule Name in Refrence Article | 22 compound |
IUPAC Name | N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-methyl-5-{3-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]prop-1-yn-1-yl}pyrimidin-4-amine |
Formula | C29H27ClFN5OS |
Mass | 548.074 |
Exact Mass | 547.1608871 |
Composition | C (63.55%), H (4.97%), Cl (6.47%), F (3.47%), N (12.78%), O (2.92%), S (5.85%) |
Atom Count | 65 |
PI | 11.84 |
Smiles | c1cc(cc(c1OCc1cccc(c1)F)Cl)Nc1c(c(ncn1)C)C#CCc1sc(cn1)CN1CCCC1 |
InChI | 1S/C29H27ClFN5OS/c1-20-25(8-5-9-28-32-16-24(38-28)17-36-12-2-3-13-36)29(34-19-33-20)35-23-10-11-27(2
6(30)15-23)37-18-21-6-4-7-22(31)14-21/h4,6-7,10-11,14-16,19H,2-3,9,12-13,17-18H2,1H3,(H,33,34,35) |
InChIKey | ALUNVBPVNDBMGF-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 | 22101132 |
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 | - |