General Information of the Compound
Compound ID
CP0126986
Compound Name
3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
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Structure
Formula
C15H13ClFN3O2S2
Molecular Weight
385.873
Canonical SMILES
CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccc(F)c(Cl)c1
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InChI
InChI=1S/C15H13ClFN3O2S2/c1-8-6-9(2)20-14(18-8)13(15(19-20)23-3)24(21,22)10-4-5-12(17)11(16)7-10/h4-7H,1-3H3
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InChIKey
CWEKNSLCAWLROJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.69334
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
64.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
24

"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: 53326175
ChEMBL ID
CHEMBL1668580
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.802 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 46 nM