General Information of the Compound
Compound ID
CP0459039
Compound Name
1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-thiomorpholinoethoxy)phenyl)urea
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Structure
Formula
C23H26ClN5O2S
Molecular Weight
472.014
Canonical SMILES
Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCSCC1
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InChI
InChI=1S/C23H26ClN5O2S/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)31-13-10-29-11-14-32-15-12-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30)
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InChIKey
UTSIHDOKWQWVHL-UHFFFAOYSA-N
Physicochemical Property
logP
4.8121
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
71.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 45486723
ChEMBL ID
CHEMBL585924
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 = 0.58 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 = 187 nM
   TI
   LI
   LO
   TS