Molecular Details
DICL_CP_0404046
- N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0404046
PubChem CID
Molecular Formula
C23H38N4O3S Molecular Weight
450.649 g/mol
Synonyms/Alias
[Naluzotan; 740873-06-7; PRX-00023; Naluzotan (free base); Naluzotan [USAN:INN]; UNII-LQ54E5B4EW; LQ54E5B4EW; PRX 00023; N-[3-[4-[4-[(Cyclohexylmethylsulfonyl)amino]butyl]piperazin-1-yl]phenyl]acetami...
InChI Key
SPWZXWDPAWDKQE-UHFFFAOYSA-N
InChI
InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-2...
IUPAC Name
N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide
CAS Number
740873-06-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
31 33 0 0 0 0 0 0 0 0999 V2000
10.3513 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0205 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7557 -1...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A/3B
Uniprot Accession Number
Function
Modulator
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >5000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
31
Rotatable Bonds
10
logP
3.0469
Complexity
126.9972
TPSA (Ų)
81.75
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
3