General Information of the Compound
Compound ID
CP0400566
Compound Name
1-(4-chlorophenyl)-3-(4-(2-(4-methoxypiperidin-1-yl)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)urea
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Structure
Formula
C25H30ClN5O3
Molecular Weight
484
Canonical SMILES
COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1
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InChI
InChI=1S/C25H30ClN5O3/c1-30-23(9-12-27-30)22-17-20(29-25(32)28-19-5-3-18(26)4-6-19)7-8-24(22)34-16-15-31-13-10-21(33-2)11-14-31/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H2,28,29,32)
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InChIKey
DLFMEARHZICCJI-UHFFFAOYSA-N
Physicochemical Property
logP
4.8741
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
80.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 45486716
ChEMBL ID
CHEMBL567889
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.12 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 29.6 nM
   TI
   LI
   LO
   TS