General Information of the Compound
Compound ID
CP0850717
Compound Name
N-(4-chloro-2-isonicotinoylphenyl)-4-(furan-2-yl)benzenesulfonamide
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Structure
Formula
C22H15ClN2O4S
Molecular Weight
438.892
Canonical SMILES
O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccco2)cc1
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InChI
InChI=1S/C22H15ClN2O4S/c23-17-5-8-20(19(14-17)22(26)16-9-11-24-12-10-16)25-30(27,28)18-6-3-15(4-7-18)21-2-1-13-29-21/h1-14,25H
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InChIKey
RVRRLRFQJJZNPP-UHFFFAOYSA-N
Physicochemical Property
logP
5.0268
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
89.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 59788585
ChEMBL ID
CHEMBL3716743
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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