General Information of the Compound
Compound ID
CP0284890
Compound Name
2'-amino-6-(5-chloropyridin-3-yl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
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Structure
Formula
C20H21ClN4O
Molecular Weight
368.868
Canonical SMILES
CN1C(N)=NC2(CC(C)(C)Cc3ccc(cc23)-c2cncc(Cl)c2)C1=O
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InChI
InChI=1S/C20H21ClN4O/c1-19(2)8-13-5-4-12(14-6-15(21)10-23-9-14)7-16(13)20(11-19)17(26)25(3)18(22)24-20/h4-7,9-10H,8,11H2,1-3H3,(H2,22,24)
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InChIKey
NDXIZMXUTQMJAP-UHFFFAOYSA-N
Physicochemical Property
logP
3.3564
Rotatable Bonds
1
Heavy Atom Count
26
Polar Areas
71.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 53493353
SID: 126721004
ChEMBL ID
CHEMBL2349478
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)  1
1
EC50 = 9 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 30 nM
   TI
   LI
   LO
   TS