General Information of the Compound
Compound ID
CP0889437
Compound Name
1-(3,5-Bis-trifluoromethylphenyl)-3-[3-(4-bromo-2-methyl-2Hpyrazol-3-yl)-4-methoxyphenyl]urea
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Structure
Formula
C20H15BrF6N4O2
Molecular Weight
537.258
Canonical SMILES
COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
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InChI
InChI=1S/C20H15BrF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32)
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InChIKey
LGBYNYFPEYOEJE-UHFFFAOYSA-N
Physicochemical Property
logP
6.5398
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
68.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 11656729
SID: 16760228
ChEMBL ID
CHEMBL599828
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 = 1.995 nM
   TI
   LI
   LO
   TS
2
Ki = 0.3981 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 = 31.62 nM
   TI
   LI
   LO
   TS