General Information of the Compound
Compound ID
CP0388110
Compound Name
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(4-chlorophenyl)-ethyl]piperazin-1-yl}methanone
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Structure
Formula
C17H20BrClN4O
Molecular Weight
411.731
Canonical SMILES
Cn1cc(Br)c(n1)C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1
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InChI
InChI=1S/C17H20BrClN4O/c1-21-12-15(18)16(20-21)17(24)23-10-8-22(9-11-23)7-6-13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3
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InChIKey
PXRJQDMVHMRAGC-UHFFFAOYSA-N
Physicochemical Property
logP
2.8365
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
41.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 24812462
SID: 49759428
ChEMBL ID
CHEMBL1214657
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 = 34 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 > 10000 nM
   TI
   LI
   LO
   TS