General Information of the Compound
Compound ID
CP0039091
Compound Name
N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide
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Synonyms
740873-06-7
833C676
AN-27536
Acetamide, N-(3-(4-(4-(((cyclohexylmethyl)sulfonyl)amino)butyl)-1-piperazinyl)phenyl)-
BCP20177
BDBM50187377
CHEMBL209821
CS-6740
D09358
HY-14848
L001689
LQ54E5B4EW
N-(3-[4-(4-Cyclohexylmethanesulfonylaminobutyl)piperazin-1-yl]phenyl)acetamide
N-[3-[4-[4-(cyclohexylmethylsulfonylamino)butyl]piperazin-1-yl]phenyl]acetamide
Naluzotan
Naluzotan (USAN/INN)
Naluzotan [USAN:INN]
PRX 00023
PRX-00023
SB16847
SCHEMBL678016
UNII-LQ54E5B4EW
ZINC3963096
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Structure
Formula
C23H38N4O3S
Molecular Weight
450.649
Canonical SMILES
CC(=O)Nc1cccc(c1)N1CCN(CCCCNS(=O)(=O)CC2CCCCC2)CC1
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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)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)
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InChIKey
SPWZXWDPAWDKQE-UHFFFAOYSA-N
CAS
740873-06-7
Physicochemical Property
logP
3.0469
Rotatable Bonds
10
Heavy Atom Count
31
Polar Areas
81.75
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 11430856
SID: 16528265
ChEMBL ID
CHEMBL209821
DrugBank ID
DB05562
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000049 C6
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
EC50 = 93.33 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 5.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 3800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3800 nM
2 Ki > 2000 nM
Clinical Information about the Compound
Drug 1 ( PRX-00023 )
Drug Name PRX-00023
Company Epix
Indication
Mood disorder
Discontinued in Phase 2
Target(s)
5-HT 1A receptor (HTR1A)
 Target Info 
Modulator