General Property |
Molceule ID (DB) | EGIN0004326 |
Inhibitor Class | Naphthalene derivative |
Molecule Name in Refrence Article | 27 (ML786) |
IUPAC Name | 3-(2-aminopropan-2-yl)-N-[(2R)-7-[(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide |
Formula | C29H29F3N4O3 |
Mass | 538.5608 |
Exact Mass | 538.2191754 |
Composition | C (64.67%), H (5.43%), F (10.58%), N (10.4%), O (8.91%) |
Atom Count | 68 |
PI | 10.61 |
Smiles | c1nc2c(c(c1)Oc1ccc3c(c1)C[C@@H](CC3)NC(=O)c1cc(cc(c1)C(N)(C)C)C(F)(F)F)CCC(=O)N2 |
InChI | 1S/C29H29F3N4O3/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21
)39-24-9-10-34-26-23(24)7-8-25(37)36-26/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,
37)/t21-/m1/s1 |
InChIKey | GXEGTVQATHKFDH-OAQYLSRUSA-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 | 21341678 |
Compounds from Reference | Other compounds from reference |
Find Similar Compounds | |
Reported activity against other enzymes | Abl1 | B-Raf | C-Raf | DDR2 | EPHA2 | KDR | LCK | MEK | p38R | PDGFR | RET | B-Raf | ALL |
Pub Chem Link |
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Drug Bank Link | - |
ChemSpider Link | 26393843 |
ChEMBL Link | CHEMBL1688861 |