General Information of the Compound
Compound ID
CP0158829
Compound Name
3-[(3-fluorophenyl)sulfonyl]-1-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
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Structure
Formula
C19H20FN3O2S
Molecular Weight
373.453
Canonical SMILES
CN1CCCC(C1)n1cc(c2cccnc12)S(=O)(=O)c1cccc(F)c1
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InChI
InChI=1S/C19H20FN3O2S/c1-22-10-4-6-15(12-22)23-13-18(17-8-3-9-21-19(17)23)26(24,25)16-7-2-5-14(20)11-16/h2-3,5,7-9,11,13,15H,4,6,10,12H2,1H3
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InChIKey
YDMXRHFTXAEAFG-UHFFFAOYSA-N
Physicochemical Property
logP
3.2749
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
55.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 44435641
ChEMBL ID
CHEMBL393106
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 = 306 nM
   TI
   LI
   LO
   TS
2
Ki = 4.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 4.677 nM