General Information of the Compound
Compound ID
CP0366543
Compound Name
(6S)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,26,29,31-heptaene-7,17-dione
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Structure
Formula
C26H32Cl2N6O3
Molecular Weight
547.487
Canonical SMILES
N\C1=N/C(=O)[C@@H]2CCCN2c2ccc(OCCCCCNCC(=O)Nc3c(Cl)cc(CN1)cc3Cl)cc2
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InChI
InChI=1S/C26H32Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h6-9,13-14,22,30H,1-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/t22-/m0/s1
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InChIKey
HCUHNHRIBFNJKR-QFIPXVFZSA-N
Physicochemical Property
logP
3.6841
Rotatable Bonds
0
Heavy Atom Count
37
Polar Areas
121.08
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).

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PubChem ID
CID: 122193186
ChEMBL ID
CHEMBL3628126
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 = 570 nM
   TI
   LI
   LO
   TS
2
Ki = 43 nM
   TI
   LI
   LO
   TS
3
Ki = 92 nM
   TI
   LI
   LO
   TS