General Property |
Molceule ID (DB) | EGIN0004325 |
Inhibitor Class | Naphthalene derivative |
Molecule Name in Refrence Article | 26 (ML721) |
IUPAC Name | 3-[(dimethylamino)methyl]-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 | 9.94 |
Smiles | c1nc2c(c(c1)Oc1ccc3c(c1)C[C@@H](CC3)NC(=O)c1cc(cc(c1)CN(C)C)C(F)(F)F)CCC(=O)N2 |
InChI | 1S/C29H29F3N4O3/c1-36(2)16-17-11-20(13-21(12-17)29(30,31)32)28(38)34-22-5-3-18-4-6-23(15-19(18)14-22
)39-25-9-10-33-27-24(25)7-8-26(37)35-27/h4,6,9-13,15,22H,3,5,7-8,14,16H2,1-2H3,(H,34,38)(H,33,35,37)
/t22-/m1/s1 |
InChIKey | DZUFTTMDQLYMBE-JOCHJYFZSA-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 | 26392202 |
ChEMBL Link | CHEMBL1688860 |