General Information of the Compound
Compound ID
CP0434277
Compound Name
2,6-difluoro-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
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Structure
Formula
C21H31F2N3O3S
Molecular Weight
443.56
Canonical SMILES
CCCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(F)cccc2F)CCCCC1
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InChI
InChI=1S/C21H31F2N3O3S/c1-2-15-30(28,29)26-13-11-25(12-14-26)21(9-4-3-5-10-21)16-24-20(27)19-17(22)7-6-8-18(19)23/h6-8H,2-5,9-16H2,1H3,(H,24,27)
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InChIKey
SULYANFVOINRHV-UHFFFAOYSA-N
Physicochemical Property
logP
2.7549
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
69.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 54764172
SID: 131528385
ChEMBL ID
CHEMBL2324477
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 = 23.2 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