General Information of the Compound
Compound ID
CP0438326
Compound Name
7-chloro-5-(4-methylphenyl)sulfonylquinolin-8-ol
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Structure
Formula
C16H12ClNO3S
Molecular Weight
333.796
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(O)c2ncccc12
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InChI
InChI=1S/C16H12ClNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
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InChIKey
KVRFOWUPRJDLSD-UHFFFAOYSA-N
Physicochemical Property
logP
3.73502
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
67.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 122441945
ChEMBL ID
CHEMBL4164621
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 = 316.23 nM
   TI
   LI
   LO
   TS
CL000154 HEK293-EBNA1-6E Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS