General Information of the Compound
Compound ID
CP0412358
Compound Name
7-chloro-5-(4-fluorophenyl)sulfonylquinolin-8-ol
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Structure
Formula
C15H9ClFNO3S
Molecular Weight
337.759
Canonical SMILES
Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
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InChI
InChI=1S/C15H9ClFNO3S/c16-12-8-13(11-2-1-7-18-14(11)15(12)19)22(20,21)10-5-3-9(17)4-6-10/h1-8,19H
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InChIKey
XEECNXCYOVPHCA-UHFFFAOYSA-N
Physicochemical Property
logP
3.5657
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: 122440007
ChEMBL ID
CHEMBL4174751
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 = 199.53 nM
   TI
   LI
   LO
   TS
CL000154 HEK293-EBNA1-6E Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS