General Information of the Compound
Compound ID
CP0406918
Compound Name
N,1-dimethyl-N-[1-[2-(2-phenylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide
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Structure
Formula
C24H30N4O3S
Molecular Weight
454.596
Canonical SMILES
CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1
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InChI
InChI=1S/C24H30N4O3S/c1-26-19-22(18-25-26)32(29,30)27(2)21-12-14-28(15-13-21)16-17-31-24-11-7-6-10-23(24)20-8-4-3-5-9-20/h3-11,18-19,21H,12-17H2,1-2H3
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InChIKey
VDUFANHTAMLEII-UHFFFAOYSA-N
Physicochemical Property
logP
3.251
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
67.67
Hydrogen Bond Donor Count
0
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: 127042185
ChEMBL ID
CHEMBL3747003
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 80 nM
   TI
   LI
   LO
   TS
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 = 58 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 35 nM
   TI
   LI
   LO
   TS