General Information of the Compound
Compound ID
CP0476687
Compound Name
5-pyrrolidin-1-ylsulfonylquinolin-8-ol
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Structure
Formula
C13H14N2O3S
Molecular Weight
278.333
Canonical SMILES
Oc1ccc(c2cccnc12)S(=O)(=O)N1CCCC1
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InChI
InChI=1S/C13H14N2O3S/c16-11-5-6-12(10-4-3-7-14-13(10)11)19(17,18)15-8-1-2-9-15/h3-7,16H,1-2,8-9H2
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InChIKey
YSJMMJFKKLXNQF-UHFFFAOYSA-N
Physicochemical Property
logP
1.7249
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
70.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 122440031
ChEMBL ID
CHEMBL4160303
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 = 7.943 nM
   TI
   LI
   LO
   TS
CL000154 HEK293-EBNA1-6E Homo sapiens (Human)  1
1
IC50 = 1995.26 nM
   TI
   LI
   LO
   TS