General Information of the Compound
| Compound ID |
CP0876280
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3S)-3-{[(7-Ethyl-1-methyl-2,2-dioxido-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indol-9-yl)carbonyl]amino}-2-hydroxy-N-methyl-4-phenyl-1-butanaminium formate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C26H34N4O6S
|
||||||||||||||||||
| Molecular Weight |
530.647
|
||||||||||||||||||
| Canonical SMILES |
CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2.O=CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H32N4O4S.CH2O2/c1-4-18-16-29-10-11-34(32,33)28(3)22-14-19(13-20(18)24(22)29)25(31)27-21(23(30)15-26-2)12-17-8-6-5-7-9-17;2-1-3/h5-9,13-14,16,21,23,26,30H,4,10-12,15H2,1-3H3,(H,27,31);1H,(H,2,3)/t21-,23+;/m0./s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DQIGOMGFXAMGLH-ITOBZAKTSA-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