General Information of the Compound
Compound ID
CP0573521
Compound Name
[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
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Synonyms
3-fluoro-4-(4-{[4'-fluoro-4-(methylsulfonyl)-2-biphenylyl]carbonyl}-1-piperazinyl)aniline
CHEMBL3747673
DAPKZHQMEQRNPY-UHFFFAOYSA-N
GSK575594A
GSK575594A, &gt
GTPL5561
SCHEMBL4938360
ZINC86012924
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Structure
Formula
C24H23F2N3O3S
Molecular Weight
471.529
Canonical SMILES
CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(c1)C(=O)N1CCN(CC1)c1ccc(N)cc1F
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InChI
InChI=1S/C24H23F2N3O3S/c1-33(31,32)19-7-8-20(16-2-4-17(25)5-3-16)21(15-19)24(30)29-12-10-28(11-13-29)23-9-6-18(27)14-22(23)26/h2-9,14-15H,10-13,27H2,1H3
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InChIKey
DAPKZHQMEQRNPY-UHFFFAOYSA-N
Physicochemical Property
logP
3.5799
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
83.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 59822766
ChEMBL ID
CHEMBL3747673
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
 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 = 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK575594A )
Drug Name GSK575594A
Target(s)
G-protein coupled receptor 55 (GPR55)
 Target Info 
Agonist