General Information of the Compound
Compound ID
CP0041318
Compound Name
(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione
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Structure
Formula
C25H28Cl2N6O3
Molecular Weight
531.444
Canonical SMILES
N\C1=N/C(=O)[C@@H]2CCCN2c2ccc(OC\C=C\CNCC(=O)Nc3c(Cl)cc(CN1)cc3Cl)cc2
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InChI
InChI=1S/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/m0/s1
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InChIKey
QZVULTBRCJQMMO-BTFLMBNSSA-N
Physicochemical Property
logP
3.07
Rotatable Bonds
0
Heavy Atom Count
36
Polar Areas
121.08
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
36

"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).

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PubChem ID
CID: 122193184
ChEMBL ID
CHEMBL3628124
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
CL000006 HEK293 Homo sapiens (Human)  3
1
EC50 = 880 nM
   TI
   LI
   LO
   TS
2
Ki = 220 nM
   TI
   LI
   LO
   TS
3
Ki = 1500 nM
   TI
   LI
   LO
   TS