General Information of the Compound
Compound ID
CP0269589
Compound Name
8-(1-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-sulfonyl)-quinoline
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Structure
Formula
C20H18N4O2S
Molecular Weight
378.457
Canonical SMILES
O=S(=O)(c1cn(C2CCNC2)c2ncccc12)c1cccc2cccnc12
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InChI
InChI=1S/C20H18N4O2S/c25-27(26,17-7-1-4-14-5-2-9-22-19(14)17)18-13-24(15-8-11-21-12-15)20-16(18)6-3-10-23-20/h1-7,9-10,13,15,21H,8,11-12H2
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InChIKey
SRQPELDDXIRLNJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.9517
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
76.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 44435626
ChEMBL ID
CHEMBL400608
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
IC50 = 643 nM
   TI
   LI
   LO
   TS
2
Ki = 5.7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 5.754 nM