General Information of the Compound
Compound ID
CP0378826
Compound Name
N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide
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Structure
Formula
C19H22BrN3O2
Molecular Weight
404.308
Canonical SMILES
Cc1cc(Br)ccc1NC(=O)CN1CCC(CC1)c1cccc[n+]1[O-]
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InChI
InChI=1S/C19H22BrN3O2/c1-14-12-16(20)5-6-17(14)21-19(24)13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24)
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InChIKey
APIXWEBCJZXAKC-UHFFFAOYSA-N
Physicochemical Property
logP
3.20902
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
59.28
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 10024158
SID: 15005685
ChEMBL ID
CHEMBL219211
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 = 66 nM
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