General Information of the Compound
Compound ID
CP0500285
Compound Name
N-[6-(benzimidazol-1-yl)pyridin-3-yl]-3-(dimethylamino)benzamide
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Structure
Formula
C21H19N5O
Molecular Weight
357.417
Canonical SMILES
CN(C)c1cccc(c1)C(=O)Nc1ccc(nc1)-n1cnc2ccccc12
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InChI
InChI=1S/C21H19N5O/c1-25(2)17-7-5-6-15(12-17)21(27)24-16-10-11-20(22-13-16)26-14-23-18-8-3-4-9-19(18)26/h3-14H,1-2H3,(H,24,27)
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InChIKey
WXZPCKBZBPWMRR-UHFFFAOYSA-N
Physicochemical Property
logP
3.7388
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
63.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 45874974
ChEMBL ID
CHEMBL3942942
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: PT06229, Calcium release-activated calcium channel protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 48000 nM
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