General Information of the Compound
Compound ID
CP0293306
Compound Name
3-(4-methoxyphenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
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Structure
Formula
C16H17N3O3S2
Molecular Weight
363.464
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)c1c(SC)nn2c(C)cc(C)nc12
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InChI
InChI=1S/C16H17N3O3S2/c1-10-9-11(2)19-15(17-10)14(16(18-19)23-4)24(20,21)13-7-5-12(22-3)6-8-13/h5-9H,1-4H3
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InChIKey
WNRRPUVNHOWZFD-UHFFFAOYSA-N
Physicochemical Property
logP
2.90944
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
73.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 53318267
ChEMBL ID
CHEMBL1668577
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 = 37.15 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 440 nM