General Information of the Compound
Compound ID
CP0484717
Compound Name
7-methyl-5-pyrrolidin-1-ylsulfonylquinolin-8-ol
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Structure
Formula
C14H16N2O3S
Molecular Weight
292.36
Canonical SMILES
Cc1cc(c2cccnc2c1O)S(=O)(=O)N1CCCC1
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InChI
InChI=1S/C14H16N2O3S/c1-10-9-12(20(18,19)16-7-2-3-8-16)11-5-4-6-15-13(11)14(10)17/h4-6,9,17H,2-3,7-8H2,1H3
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InChIKey
DTPZWHQTSZIFFP-UHFFFAOYSA-N
Physicochemical Property
logP
2.03332
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
70.5
Hydrogen Bond Donor Count
1
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: 122442004
ChEMBL ID
CHEMBL4174117
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 = 3162.28 nM
   TI
   LI
   LO
   TS