General Information of the Compound
Compound ID
CP0926531
Compound Name
N-(4-chloro-2-(6-methylpicolinoyl)phenyl)-4-(oxazol-5-yl)benzenesulfonamide
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Structure
Formula
C22H16ClN3O4S
Molecular Weight
453.907
Canonical SMILES
Cc1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(-c3cnco3)cc2)n1
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InChI
InChI=1S/C22H16ClN3O4S/c1-14-3-2-4-20(25-14)22(27)18-11-16(23)7-10-19(18)26-31(28,29)17-8-5-15(6-9-17)21-12-24-13-30-21/h2-13,26H,1H3
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InChIKey
XKQBFQCHXFDUKO-UHFFFAOYSA-N
Physicochemical Property
logP
4.73022
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
102.16
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: 10004078
SID: 14983936
ChEMBL ID
CHEMBL3718700
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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