General Information of the Compound
Compound ID
CP0325791
Compound Name
3-benzenesulfonyl-1-(1-methyl-pyrrolidin-3-yl)-1Hpyrrolo[2,3-b]pyridine
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Structure
Formula
C18H19N3O2S
Molecular Weight
341.436
Canonical SMILES
CN1CCC(C1)n1cc(c2cccnc12)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C18H19N3O2S/c1-20-11-9-14(12-20)21-13-17(16-8-5-10-19-18(16)21)24(22,23)15-6-3-2-4-7-15/h2-8,10,13-14H,9,11-12H2,1H3
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InChIKey
JHBBHOBPEAOEFU-UHFFFAOYSA-N
Physicochemical Property
logP
2.7457
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
55.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 44435614
ChEMBL ID
CHEMBL399013
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)  2
1
EC50 = 2035 nM
   TI
   LI
   LO
   TS
2
Ki = 2.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.512 nM