General Information of the Compound
Compound ID
CP0382251
Compound Name
N-[2-(4-cyano-3-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
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Structure
Formula
C20H15FN2O3S
Molecular Weight
382.416
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)Nc1ccccc1-c1ccc(C#N)c(F)c1
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InChI
InChI=1S/C20H15FN2O3S/c1-26-16-8-10-17(11-9-16)27(24,25)23-20-5-3-2-4-18(20)14-6-7-15(13-22)19(21)12-14/h2-12,23H,1H3
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InChIKey
BZCRXIUFMBZXPZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.17378
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
79.19
Hydrogen Bond Donor Count
1
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: 122184518
ChEMBL ID
CHEMBL3600757
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: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 200 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000496 AsPC-1 Homo sapiens (Human)  1
1
GI50 = 20 nM
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