General Information of the Compound
Compound ID
CP0487047
Compound Name
3-(benzenesulfonyl)-9-benzyl-2-methylsulfanylpyrido[1,2-a]pyrimidin-4-imine
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Structure
Formula
C22H19N3O2S2
Molecular Weight
421.547
Canonical SMILES
CSc1nc2c(Cc3ccccc3)cccn2c(=N)c1S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C22H19N3O2S2/c1-28-22-19(29(26,27)18-12-6-3-7-13-18)20(23)25-14-8-11-17(21(25)24-22)15-16-9-4-2-5-10-16/h2-14,23H,15H2,1H3
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InChIKey
OTEMCZFGFGQNIJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.95927
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
75.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 76328541
ChEMBL ID
CHEMBL3113560
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 330 nM
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