General Information of the Compound
Compound ID
CP0406982
Compound Name
1-(3,5-dichlorophenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
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Structure
Formula
C21H25Cl2N3O2
Molecular Weight
422.356
Canonical SMILES
Clc1cc(Cl)cc(NC(=O)Nc2ccc(OCCCN3CCCCC3)cc2)c1
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InChI
InChI=1S/C21H25Cl2N3O2/c22-16-13-17(23)15-19(14-16)25-21(27)24-18-5-7-20(8-6-18)28-12-4-11-26-9-2-1-3-10-26/h5-8,13-15H,1-4,9-12H2,(H2,24,25,27)
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InChIKey
KNEPUUPQUYRNID-UHFFFAOYSA-N
Physicochemical Property
logP
5.8922
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
53.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 71625711
ChEMBL ID
CHEMBL2387306
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.5 nM
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Protein ID: PT00577, Histamine receptor H3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.4 nM
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