Details of the Drug

General Information of Drug (ID: DM0CS3V)

Drug Name
MRS2365
Synonyms (N)-methanocarba-2-MeSADP; MRS 2365
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):
2		 Molecular Weight 549.28
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 14
Chemical Identifiers
Formula
C13H16N5Na3O9P2S
IUPAC Name
trisodium;[[(1R,2R,3S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-oxidophosphoryl] phosphate
Canonical SMILES
CSC1=NC(=C2C(=N1)N(C=N2)C3[C@H]4C[C@]4([C@H]([C@H]3O)O)COP(=O)([O-])OP(=O)([O-])[O-])N.[Na+].[Na+].[Na+]
InChI
InChI=1S/C13H19N5O9P2S.3Na/c1-30-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,9(20)8(7)19)3-26-29(24,25)27-28(21,22)23;;;/h4-5,7-9,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23);;;/q;3*+1/p-3/t5-,7?,8+,9+,13+;;;/m1.../s1
InChIKey
ZYPJOXVKTCEBCA-PVMCGCOJSA-K
Cross-matching ID
PubChem CID
73755043
TTD ID
D0NH6Q

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 Agonist [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: 3338).
2 Induction of novel agonist selectivity for the ADP-activated P2Y1 receptor versus the ADP-activated P2Y12 and P2Y13 receptors by conformational con... J Pharmacol Exp Ther. 2004 Dec;311(3):1038-43.