General Information of the Compound
Compound ID
CP0460393
Compound Name
2-methoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]-4,6-bis(trifluoromethyl)benzamide
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Structure
Formula
C24H33F6N3O4S
Molecular Weight
573.6
Canonical SMILES
CCCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(OC)cc(cc2C(F)(F)F)C(F)(F)F)CCCCC1
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InChI
InChI=1S/C24H33F6N3O4S/c1-3-13-38(35,36)33-11-9-32(10-12-33)22(7-5-4-6-8-22)16-31-21(34)20-18(24(28,29)30)14-17(23(25,26)27)15-19(20)37-2/h14-15H,3-13,16H2,1-2H3,(H,31,34)
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InChIKey
DDZGMGTXMYWFBR-UHFFFAOYSA-N
Physicochemical Property
logP
4.5229
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
78.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 71718694
ChEMBL ID
CHEMBL2324479
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 = 4.4 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