Details of the Drug

General Information of Drug (ID: DM2G5ZE)

Drug Name
MRS2211
Synonyms MRS-2211
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) 432.71
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C14H14ClN4O8P
IUPAC Name
[2-[(2-chloro-5-nitrophenyl)diazenyl]-5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Canonical SMILES
CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)(O)O)CO)O
InChI
InChI=1S/C14H14ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-4,20-21H,5-6H2,1H3,(H2,24,25,26)
InChIKey
RYOZMXBRDOGYMB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
136078744
TTD ID
D08MPL

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of pyridoxal phosphate derivatives with antagonist activity at the P2Y13 receptor. Biochem Pharmacol. 2005 Jul 15;70(2):266-74.