General Information of the Compound
Compound ID
CP0487735
Compound Name
1-(3-methoxyphenyl)sulfonyl-6-pyridin-4-yl-3,4-dihydro-2H-quinoline
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Structure
Formula
C21H20N2O3S
Molecular Weight
380.469
Canonical SMILES
COc1cccc(c1)S(=O)(=O)N1CCCc2cc(ccc12)-c1ccncc1
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InChI
InChI=1S/C21H20N2O3S/c1-26-19-5-2-6-20(15-19)27(24,25)23-13-3-4-18-14-17(7-8-21(18)23)16-9-11-22-12-10-16/h2,5-12,14-15H,3-4,13H2,1H3
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InChIKey
NUZCQANFSAUNGB-UHFFFAOYSA-N
Physicochemical Property
logP
3.8987
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
59.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 118714836
ChEMBL ID
CHEMBL3337675
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS