Details of the Drug

General Information of Drug (ID: DMUJEA9)

Drug Name
MRS2567
Synonyms MRS2567; 4,4'-Diisothiocyanatobibenzyl; SCHEMBL1853024; GTPL1752; 1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 296.4
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H12N2S2
IUPAC Name
1-isothiocyanato-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
Canonical SMILES
C1=CC(=CC=C1CCC2=CC=C(C=C2)N=C=S)N=C=S
InChI
InChI=1S/C16H12N2S2/c19-11-17-15-7-3-13(4-8-15)1-2-14-5-9-16(10-6-14)18-12-20/h3-10H,1-2H2
InChIKey
KGPFLJVFCCOOEO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11266452
ChEBI ID
CHEMBL5272895
TTD ID
D0V4FT
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 6 (P2RY6) TTNVSKA P2RY6_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1752).
2 Diisothiocyanate derivatives as potent, insurmountable antagonists of P2Y6 nucleotide receptors. Biochem Pharmacol. 2004 May 1;67(9):1763-70.