General Information of the Compound
Compound ID
CP0412357
Compound Name
8-methoxy-5-pyrrolidin-1-ylsulfonylquinoline
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Structure
Formula
C14H16N2O3S
Molecular Weight
292.36
Canonical SMILES
COc1ccc(c2cccnc12)S(=O)(=O)N1CCCC1
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InChI
InChI=1S/C14H16N2O3S/c1-19-12-6-7-13(11-5-4-8-15-14(11)12)20(17,18)16-9-2-3-10-16/h4-8H,2-3,9-10H2,1H3
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InChIKey
QKZGTCHCFRVTRI-UHFFFAOYSA-N
Physicochemical Property
logP
2.0279
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
59.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 14602319
ChEMBL ID
CHEMBL4162599
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: PT03627, Catechol O-methyltransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
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