MRS2578

Ligand id: 1753

Name: MRS2578

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 201.2
Molecular weight 472.06
XLogP 7.73
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
3-(3-isothiocyanatophenyl)-1-[4-[(3-isothiocyanatophenyl)carbamothioylamino]butyl]thiourea
Synonyms
MRS 2578 | MRS-2578
Database Links
CAS Registry No. 711019-86-2
ChEMBL Ligand CHEMBL1321988
PubChem CID 16078986
Search Google for chemical match using the InChIKey QOHNRGHTJPFMSL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QOHNRGHTJPFMSL
Search UniChem for chemical match using the InChIKey QOHNRGHTJPFMSL-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QOHNRGHTJPFMSL
Comments
MRS2578 is an inhibitor of the purinergic P2Y6 receptor.
Inflammation: MRS2578 has been used to show that antagonism of P2Y6 purinergic signaling inhibits neutrophil activation (and possibly migration) and neutrophil extracellular trap (NET) formation in the inflammatory response to gout-associated monosodium urate crystals [2].