General Information of the Compound
Compound ID
CP0546773
Compound Name
2,3-dichloro-N-[5-(hydroxymethyl)-3-methoxy-6-methylpyrazin-2-yl]benzenesulfonamide
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Structure
Formula
C13H13Cl2N3O4S
Molecular Weight
378.237
Canonical SMILES
COc1nc(CO)c(C)nc1NS(=O)(=O)c1cccc(Cl)c1Cl
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InChI
InChI=1S/C13H13Cl2N3O4S/c1-7-9(6-19)17-13(22-2)12(16-7)18-23(20,21)10-5-3-4-8(14)11(10)15/h3-5,19H,6H2,1-2H3,(H,16,18)
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InChIKey
FWEXASLSCXAPON-UHFFFAOYSA-N
Physicochemical Property
logP
2.39352
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
101.41
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
23

"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: 10287192
SID: 15293155
ChEMBL ID
CHEMBL4160463
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 = 39.81 nM
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