Details of the Drug

General Information of Drug (ID: DMEMVY5)

Drug Name
[32P]MRS2500
Synonyms [32P]2-iodo-N6-methyl-(N)-methanocarba-2'-deoxyadenosine-3',5'-bisphosphate
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) 562.16
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C13H18IN5O8P2
IUPAC Name
[(1R,2S,4S,5S)-1-((32P)dihydroxy(32P)phosphoryloxymethyl)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-bicyclo[3.1.0]hexanyl] dihydrogen phosphate
Canonical SMILES
CNC1=C2C(=NC(=N1)I)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)CO[32P](=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1/i28+1
InChIKey
NMVWLEUONAKGCD-PNGSNQAVSA-N
Cross-matching ID
PubChem CID
91827341
TTD ID
D0M0GV

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: 1726).
2 [32P]2-iodo-N6-methyl-(N)-methanocarba-2'-deoxyadenosine-3',5'-bisphosphate ([32P]MRS2500), a novel radioligand for quantification of native P2Y1 receptors. Br J Pharmacol. 2006 Mar;147(5):459-67.