General Information of the Compound
| Compound ID |
CP0489349
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(1,1-dioxo-1,2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(propan-2-ylamino)benzamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H39F3N4O4S
|
||||||||||||||||||
| Molecular Weight |
632.749
|
||||||||||||||||||
| Canonical SMILES |
CC(C)Nc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H39F3N4O4S/c1-22(2)37-27-17-25(18-28(19-27)39-13-6-7-14-44(39,42)43)31(41)38-29(16-23-9-4-3-5-10-23)30(40)21-36-20-24-11-8-12-26(15-24)32(33,34)35/h3-5,8-12,15,17-19,22,29-30,36-37,40H,6-7,13-14,16,20-21H2,1-2H3,(H,38,41)/t29-,30+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BQOZRTKLLZQOLL-XZWHSSHBSA-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