General Information of the Compound
Compound ID
CP0473084
Compound Name
4-chloro-N-((3'-fluorobiphenyl-4-yl)methyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
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Structure
Formula
C25H20ClFN2O2S
Molecular Weight
466.965
Canonical SMILES
Fc1cccc(c1)-c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
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InChI
InChI=1S/C25H20ClFN2O2S/c26-22-11-13-25(14-12-22)32(30,31)29(18-24-6-1-2-15-28-24)17-19-7-9-20(10-8-19)21-4-3-5-23(27)16-21/h1-16H,17-18H2
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InChIKey
COKFDTYKEAFHTN-UHFFFAOYSA-N
Physicochemical Property
logP
5.9322
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
50.27
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 46890725
ChEMBL ID
CHEMBL1086041
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000233 L1.2 Mus musculus (Mouse)  1
1
IC50 = 339 nM
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