General Information of the Compound
Compound ID
CP0484232
Compound Name
4-chloro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
    Show/Hide
Structure
Formula
C21H32ClN3O3S
Molecular Weight
442.025
Canonical SMILES
CCCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2)CCCCC1
    Show/Hide
InChI
InChI=1S/C21H32ClN3O3S/c1-2-16-29(27,28)25-14-12-24(13-15-25)21(10-4-3-5-11-21)17-23-20(26)18-6-8-19(22)9-7-18/h6-9H,2-5,10-17H2,1H3,(H,23,26)
    Show/Hide
InChIKey
MQHMTCNEJOYTMM-UHFFFAOYSA-N
Physicochemical Property
logP
3.1301
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
69.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71716254
ChEMBL ID
CHEMBL2324162
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: PT02185, Sodium- and chloride-dependent glycine transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000232 JAR Homo sapiens (Human)  1
1
IC50 = 175 nM
   TI
   LI
   LO
   TS
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 75000 nM
   TI
   LI
   LO
   TS