General Information of the Compound
Compound ID
CP0343834
Compound Name
3-pyridin-3-yl-1-thiophen-2-ylsulfinylnaphthalen-2-ol
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Structure
Formula
C19H13NO2S2
Molecular Weight
351.452
Canonical SMILES
Oc1c(cc2ccccc2c1[S+]([O-])c1cccs1)-c1cccnc1
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InChI
InChI=1S/C19H13NO2S2/c21-18-16(14-6-3-9-20-12-14)11-13-5-1-2-7-15(13)19(18)24(22)17-8-4-10-23-17/h1-12,21H
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InChIKey
DVLCPQBZOXEWCB-UHFFFAOYSA-N
Physicochemical Property
logP
4.8356
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
56.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 118720484
ChEMBL ID
CHEMBL3354870
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 = 6164 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 192 nM
   TI
   LI
   LO
   TS