General Information of the Compound
Compound ID
CP0093281
Compound Name
N-tert-butyl-2-[3-(6-methoxy-1H-benzimidazol-2-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
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Structure
Formula
C25H25N5O
Molecular Weight
411.509
Canonical SMILES
COc1ccc2nc([nH]c2c1)-c1cccc(c1)-c1nc2ccccn2c1NC(C)(C)C
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InChI
InChI=1S/C25H25N5O/c1-25(2,3)29-24-22(28-21-10-5-6-13-30(21)24)16-8-7-9-17(14-16)23-26-19-12-11-18(31-4)15-20(19)27-23/h5-15,29H,1-4H3,(H,26,27)
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InChIKey
ISCVINRUZPXLTR-UHFFFAOYSA-N
Physicochemical Property
logP
5.7636
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
67.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 56925544
SID: 135607764
ChEMBL ID
CHEMBL1923750
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 = 310 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 178 nM
2 Ki = 253 nM