General Information of the Compound
Compound ID
CP0904280
Compound Name
5-(5-chloro-2-(4-(methylsulfonyl)phenylsulfonamido)benzoyl)-2-methylpyridine 1-oxide
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Structure
Formula
C20H17ClN2O6S2
Molecular Weight
480.951
Canonical SMILES
Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c[n+]1[O-]
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InChI
InChI=1S/C20H17ClN2O6S2/c1-13-3-4-14(12-23(13)25)20(24)18-11-15(21)5-10-19(18)22-31(28,29)17-8-6-16(7-9-17)30(2,26)27/h3-12,22H,1-2H3
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InChIKey
URWJXSIKRUJIER-UHFFFAOYSA-N
Physicochemical Property
logP
2.71712
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: 9982643
SID: 14960668
ChEMBL ID
CHEMBL3718322
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