General Information of the Compound
Compound ID
CP0494768
Compound Name
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(4-chlorophenyl)urea
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Structure
Formula
C23H25BrClN5O3
Molecular Weight
534.842
Canonical SMILES
Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1
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InChI
InChI=1S/C23H25BrClN5O3/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-4-2-16(25)3-5-17)6-7-21(19)33-13-10-30-8-11-32-12-9-30/h2-7,14-15H,8-13H2,1H3,(H2,27,28,31)
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InChIKey
RNYHWTXZYQHTBA-UHFFFAOYSA-N
Physicochemical Property
logP
4.858
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
80.65
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 45486721
ChEMBL ID
CHEMBL571917
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 = 0.63 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 = 12.7 nM
   TI
   LI
   LO
   TS