Details of the Drug

General Information of Drug (ID: DMIVGHB)

Drug Name
MRS-2179
Synonyms MRS-2179; MRS2179; MRS 2179; GTPL1720; CCG-204841; NCGC00162239-02; NCGC00162239-01; [2-[(hydroxy-oxidophosphoryl)oxymethyl]-5-(6-methylaminopurin-9-yl)oxolan-3-yl] hydrogen phosphate
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): 2 Molecular Weight (mw) 423.21
Logarithm of the Partition Coefficient (xlogp) -3.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C11H15N5O9P2-2
IUPAC Name
[(2R,3S,5R)-3-[hydroxy(oxido)phosphoryl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl hydrogen phosphate
Canonical SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)[O-])OP(=O)(O)[O-]
InChI
InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/p-2/t6-,7+,8+/m0/s1
InChIKey
CCPLITQNIFLYQB-XLPZGREQSA-L
Cross-matching ID
PubChem CID
24867852
TTD ID
D0O5ZY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_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: 1720).
2 The P2Y(1) receptor as a target for new antithrombotic drugs: a review of the P2Y(1) antagonist MRS-2179. Cardiovasc Drug Rev. 2003 Spring;21(1):67-76.