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
logP
1.6055
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
140.97
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
37

"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
CID: 11785879
SID: 16896335
ChEMBL ID
CHEMBL493984
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 15 nM
   TI
   LI
   LO
   TS
Protein ID: PT01134, Beta-secretase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1260 nM
   TI
   LI
   LO
   TS
Protein ID: PT01625, Cathepsin D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 58880 nM
   TI
   LI
   LO
   TS