General Information of the Compound
Compound ID
CP0896504
Compound Name
N-(4-chloro-2-(6-chloro-pyridine-3-carbonyl)phenyl)-4-(trifluoromethoxy)benzenesulfonamide
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Structure
Formula
C19H11Cl2F3N2O4S
Molecular Weight
491.274
Canonical SMILES
O=C(c1ccc(Cl)nc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C19H11Cl2F3N2O4S/c20-12-2-7-16(15(9-12)18(27)11-1-8-17(21)25-10-11)26-31(28,29)14-5-3-13(4-6-14)30-19(22,23)24/h1-10,26H
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InChIKey
QVPJDVCQYXZABM-UHFFFAOYSA-N
Physicochemical Property
logP
5.3188
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
85.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 57834436
ChEMBL ID
CHEMBL3717749
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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