General Information of the Compound
| Compound ID |
CP0897224
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3S)-3-({[3-(1,1-Dioxidotetrahydro-2H-1,2-thiazin-2-yl)-5-(ethylamino)phenyl]carbonyl}amino)-2-hydroxy-4-phenyl-N-(phenylmethyl)-1-butanaminium formate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H40N4O6S
|
||||||||||||||||||
| Molecular Weight |
596.75
|
||||||||||||||||||
| Canonical SMILES |
CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1.O=CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H38N4O4S.CH2O2/c1-2-32-26-18-25(19-27(20-26)34-15-9-10-16-39(34,37)38)30(36)33-28(17-23-11-5-3-6-12-23)29(35)22-31-21-24-13-7-4-8-14-24;2-1-3/h3-8,11-14,18-20,28-29,31-32,35H,2,9-10,15-17,21-22H2,1H3,(H,33,36);1H,(H,2,3)/t28-,29+;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XDOJMSWIEDHLDH-QBYKQQEBSA-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