General Information of the Compound
Compound ID
CP0880970
Compound Name
2-chloro-5-(5-chloro-2-(4-(methylsulfonyl)phenylsulfonamido)benzoyl)pyridine 1-oxide
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Structure
Formula
C19H14Cl2N2O6S2
Molecular Weight
501.369
Canonical SMILES
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc(Cl)[n+]([O-])c2)cc1
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InChI
InChI=1S/C19H14Cl2N2O6S2/c1-30(26,27)14-4-6-15(7-5-14)31(28,29)22-17-8-3-13(20)10-16(17)19(24)12-2-9-18(21)23(25)11-12/h2-11,22H,1H3
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InChIKey
LUXPDZYUMHGKGE-UHFFFAOYSA-N
Physicochemical Property
logP
3.0621
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
124.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
31

"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: 20827694
ChEMBL ID
CHEMBL3715827
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: PT03549, C-C chemokine receptor type 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000116 MOLT-4 Homo sapiens (Human)  2
1
IC50 < 100 nM
   TI
   LI
   LO
   TS
2
IC50 < 1000 nM
   TI
   LI
   LO
   TS