General Information of the Compound
Compound ID
CP0918063
Compound Name
1-(4-chlorophenyl)-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)urea
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Structure
Formula
C21H26ClN3O2
Molecular Weight
387.911
Canonical SMILES
O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCN2CCCCC2)cc1
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InChI
InChI=1S/C21H26ClN3O2/c22-17-5-7-18(8-6-17)23-21(26)24-19-9-11-20(12-10-19)27-16-4-15-25-13-2-1-3-14-25/h5-12H,1-4,13-16H2,(H2,23,24,26)
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InChIKey
ZXMMHDYMQYJAGB-UHFFFAOYSA-N
Physicochemical Property
logP
5.2388
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
53.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 71625710
ChEMBL ID
CHEMBL2387305
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 = 0.7 nM
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