General Information of the Compound
Compound ID
CP0441469
Compound Name
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(4-chlorophenyl)urea
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Structure
Formula
C24H27Cl2N5O2
Molecular Weight
488.419
Canonical SMILES
Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1
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InChI
InChI=1S/C24H27Cl2N5O2/c1-30-23(21(26)16-27-30)20-15-19(29-24(32)28-18-7-5-17(25)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32)
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InChIKey
HCFRDUQORZMNOS-UHFFFAOYSA-N
Physicochemical Property
logP
5.9026
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
71.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 45486714
ChEMBL ID
CHEMBL585312
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 = 0.43 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 = 24 nM
   TI
   LI
   LO
   TS