General Information of the Compound
Compound ID
CP0540836
Compound Name
3,4-dichloro-N-(5-chloro-3-methoxypyrazin-2-yl)thiophene-2-sulfonamide
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Structure
Formula
C9H6Cl3N3O3S2
Molecular Weight
374.658
Canonical SMILES
COc1nc(Cl)cnc1NS(=O)(=O)c1scc(Cl)c1Cl
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InChI
InChI=1S/C9H6Cl3N3O3S2/c1-18-8-7(13-2-5(11)14-8)15-20(16,17)9-6(12)4(10)3-19-9/h2-3H,1H3,(H,13,15)
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InChIKey
ILKFPLMQNNVMMZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.3077
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
81.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
20

"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: 11234202
SID: 16318108
ChEMBL ID
CHEMBL4173861
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: PT01508, C-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 7.943 nM
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