General Information of the Compound
Compound ID
CP0372267
Compound Name
4,6-Dibromo-2-(4-pyridin-2-yl-piperazin-1-ylmethyl)-1H-benzoimidazole
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Structure
Formula
C17H17Br2N5
Molecular Weight
451.166
Canonical SMILES
Brc1cc(Br)c2[nH]c(CN3CCN(CC3)c3ccccn3)nc2c1
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InChI
InChI=1S/C17H17Br2N5/c18-12-9-13(19)17-14(10-12)21-15(22-17)11-23-5-7-24(8-6-23)16-3-1-2-4-20-16/h1-4,9-10H,5-8,11H2,(H,21,22)
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InChIKey
QXIHXJBCHQNHHK-UHFFFAOYSA-N
Physicochemical Property
logP
3.8051
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
48.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 10225902
SID: 15226889
ChEMBL ID
CHEMBL126698
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: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 416 nM
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