General Information of the Compound
| Compound ID |
CP0511437
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(2-methyl-5-oxocyclopent-1-en-1-yl)benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C33H35F3N2O4
|
||||||||||||||||||
| Molecular Weight |
580.647
|
||||||||||||||||||
| Canonical SMILES |
CCOc1cc(cc(c1)C1=C(C)CCC1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C33H35F3N2O4/c1-3-42-27-17-24(31-21(2)12-13-29(31)39)16-25(18-27)32(41)38-28(15-22-8-5-4-6-9-22)30(40)20-37-19-23-10-7-11-26(14-23)33(34,35)36/h4-11,14,16-18,28,30,37,40H,3,12-13,15,19-20H2,1-2H3,(H,38,41)/t28-,30+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WWXGDXAFNGFFSZ-MFMCTBQISA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Protein ID: PT01134, Beta-secretase 2
Protein ID: PT01625, Cathepsin D