General Information of the Compound
Compound ID
CP0080125
Compound Name
5-(4-methylphenyl)sulfonylquinolin-8-ol
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Structure
Formula
C16H13NO3S
Molecular Weight
299.351
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)c1ccc(O)c2ncccc12
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InChI
InChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)21(19,20)15-9-8-14(18)16-13(15)3-2-10-17-16/h2-10,18H,1H3
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InChIKey
ZCPYGPOWCHKHAR-UHFFFAOYSA-N
Physicochemical Property
logP
3.08162
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
67.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 71395955
ChEMBL ID
CHEMBL4174102
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 = 19.95 nM
   TI
   LI
   LO
   TS
CL000154 HEK293-EBNA1-6E Homo sapiens (Human)  1
1
IC50 = 501.19 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 19.95 nM