General Information of the Compound
Compound ID
CP0866406
Compound Name
5-(5-chloro-2-(4-morpholinophenylsulfonamido)benzoyl)-2-methylpyridine 1-oxide
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Structure
Formula
C23H22ClN3O5S
Molecular Weight
487.965
Canonical SMILES
Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(N3CCOCC3)cc2)c[n+]1[O-]
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InChI
InChI=1S/C23H22ClN3O5S/c1-16-2-3-17(15-27(16)29)23(28)21-14-18(24)4-9-22(21)25-33(30,31)20-7-5-19(6-8-20)26-10-12-32-13-11-26/h2-9,14-15,25H,10-13H2,1H3
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InChIKey
RUOFJKXDQYEWCJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.15022
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
102.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 59788772
ChEMBL ID
CHEMBL3716537
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)  1
1
IC50 < 1000 nM
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