General Information of the Compound
Compound ID
CP0545899
Compound Name
3-chloro-N-[[1-(3-methoxypropyl)piperidin-4-yl]methyl]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carboxamide
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Structure
Formula
C21H31ClN4O2
Molecular Weight
406.958
Canonical SMILES
COCCCN1CCC(CNC(=O)c2cccn3c(Cl)c(nc23)C(C)C)CC1
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InChI
InChI=1S/C21H31ClN4O2/c1-15(2)18-19(22)26-10-4-6-17(20(26)24-18)21(27)23-14-16-7-11-25(12-8-16)9-5-13-28-3/h4,6,10,15-16H,5,7-9,11-14H2,1-3H3,(H,23,27)
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InChIKey
CUTFDGRELBQGGV-UHFFFAOYSA-N
Physicochemical Property
logP
3.5894
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
58.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 145977971
ChEMBL ID
CHEMBL4208394
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1090 nM
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