Details of the Drug

General Information of Drug (ID: DMNGC79)

Drug Name
MRS2603
Synonyms MRS 2603
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 430.69
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C14H12ClN4O8P
IUPAC Name
[2-[(4-chloro-3-nitrophenyl)diazenyl]-4-formyl-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Canonical SMILES
CC1=C(C(=C(C(=N1)N=NC2=CC(=C(C=C2)Cl)[N+](=O)[O-])COP(=O)(O)O)C=O)O
InChI
InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-8-2-3-11(15)12(4-8)19(22)23/h2-5,21H,6H2,1H3,(H2,24,25,26)
InChIKey
AIYCSQYPGGJSRN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135545444
TTD ID
D0V7WT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 13 (P2RY13) TT1FE3L P2Y13_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: 1778).
2 Synthesis of pyridoxal phosphate derivatives with antagonist activity at the P2Y13 receptor. Biochem Pharmacol. 2005 Jul 15;70(2):266-74.