General Information of the Compound
Compound ID
CP0420349
Compound Name
3-[2-(1H-indol-3-yl)-1H-imidazol-5-yl]-N-pyridin-4-ylbenzamide
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Structure
Formula
C23H17N5O
Molecular Weight
379.423
Canonical SMILES
O=C(Nc1ccncc1)c1cccc(c1)-c1cnc([nH]1)-c1c[nH]c2ccccc12
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InChI
InChI=1S/C23H17N5O/c29-23(27-17-8-10-24-11-9-17)16-5-3-4-15(12-16)21-14-26-22(28-21)19-13-25-20-7-2-1-6-18(19)20/h1-14,25H,(H,26,28)(H,24,27,29)
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InChIKey
MHYVUOOIURXBCN-UHFFFAOYSA-N
Physicochemical Property
logP
4.8723
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
86.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 137638219
ChEMBL ID
CHEMBL4071284
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 = 590 nM
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