General Information of the Compound
Compound ID
CP0221964
Compound Name
2-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-6-methoxy-1H-benzimidazole
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Structure
Formula
C21H16N4O
Molecular Weight
340.386
Canonical SMILES
COc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1cn2ccccc2n1
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InChI
InChI=1S/C21H16N4O/c1-26-16-8-9-17-18(12-16)24-21(23-17)15-6-4-5-14(11-15)19-13-25-10-3-2-7-20(25)22-19/h2-13H,1H3,(H,23,24)
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InChIKey
ZYBLHCIRPQDYGD-UHFFFAOYSA-N
Physicochemical Property
logP
4.5532
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
55.21
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: 56925549
SID: 135607769
ChEMBL ID
CHEMBL1923753
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
CL000008 H4 Homo sapiens (Human)  1
1
EC50 = 30 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 26 nM
2 Ki = 25 nM