General Information of the Compound
Compound ID
CP0858022
Compound Name
N-(4-chloro-2-(pyridine-3-carbonyl)phenyl)-4-(methylsulfonyl)benzenesulfonamide
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Structure
Formula
C19H15ClN2O5S2
Molecular Weight
450.925
Canonical SMILES
CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cccnc2)cc1
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InChI
InChI=1S/C19H15ClN2O5S2/c1-28(24,25)15-5-7-16(8-6-15)29(26,27)22-18-9-4-14(20)11-17(18)19(23)13-3-2-10-21-12-13/h2-12,22H,1H3
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InChIKey
KQVKONIVITVLAM-UHFFFAOYSA-N
Physicochemical Property
logP
3.1703
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
110.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
29

"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: 11744511
SID: 16851197
ChEMBL ID
CHEMBL3716824
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 < 100 nM
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