General Information of the Compound
Compound ID
CP0887330
Compound Name
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(4-chloro-2-trifluoromethylphenyl)urea
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Structure
Formula
C19H15BrClF3N4O2
Molecular Weight
503.706
Canonical SMILES
COc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C
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InChI
InChI=1S/C19H15BrClF3N4O2/c1-28-17(14(20)9-25-28)12-8-11(4-6-16(12)30-2)26-18(29)27-15-5-3-10(21)7-13(15)19(22,23)24/h3-9H,1-2H3,(H2,26,27,29)
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InChIKey
FYBKVSDLSUOGGI-UHFFFAOYSA-N
Physicochemical Property
logP
6.1744
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
68.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 11283484
SID: 16370425
ChEMBL ID
CHEMBL604082
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)  2
1
IC50 = 2.512 nM
   TI
   LI
   LO
   TS
2
Ki = 0.5012 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 = 125.89 nM
   TI
   LI
   LO
   TS