General Information of the Compound
Compound ID
CP0534489
Compound Name
1-(3-acetylphenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
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Structure
Formula
C26H31N5O3
Molecular Weight
461.566
Canonical SMILES
CC(=O)c1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(c2)-c2ccnn2C)c1
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InChI
InChI=1S/C26H31N5O3/c1-19(32)20-7-6-8-21(17-20)28-26(33)29-22-9-10-25(23(18-22)24-11-12-27-30(24)2)34-16-15-31-13-4-3-5-14-31/h6-12,17-18H,3-5,13-16H2,1-2H3,(H2,28,29,33)
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InChIKey
KHUSEEHFCIPZMS-UHFFFAOYSA-N
Physicochemical Property
logP
4.7984
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
88.49
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: 45486697
ChEMBL ID
CHEMBL568843
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 = 14.3 nM
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   LI
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   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 = 59.1 nM
   TI
   LI
   LO
   TS