Details of the Drug

General Information of Drug (ID: DM2L3CJ)

Drug Name
MRS2693
Synonyms MRS-2693; MRS 2693; 5-iodo-uridine-5'-diphosphate; 5-iodo-UDP
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): 4 Molecular Weight (mw) 530.06
Topological Polar Surface Area (xlogp) -4.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C9H13IN2O12P2
IUPAC Name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
Canonical SMILES
C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)I
InChI
InChI=1S/C9H13IN2O12P2/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(23-8)2-22-26(20,21)24-25(17,18)19/h1,3,6-8,14-15H,2H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChIKey
ZPKIYZBENSTKTC-YXZULKJRSA-N
Cross-matching ID
PubChem CID
44415771
TTD ID
D0Q2OK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 6 (P2RY6) TTNVSKA P2RY6_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: 1747).
2 Structure-activity relationships of uridine 5'-diphosphate analogues at the human P2Y6 receptor. J Med Chem. 2006 Sep 7;49(18):5532-43.
3 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4 Cloning, functional expression and tissue distribution of the human P2Y6 receptor. Biochem Biophys Res Commun. 1996 May 15;222(2):303-8.
5 Development of potent and selective inhibitors of ecto-5'-nucleotidase based on an anthraquinone scaffold. J Med Chem. 2010 Mar 11;53(5):2076-86.
6 Synthesis and potency of novel uracil nucleotides and derivatives as P2Y2 and P2Y6 receptor agonists. Bioorg Med Chem. 2008 Jun 15;16(12):6319-32.
7 Diisothiocyanate derivatives as potent, insurmountable antagonists of P2Y6 nucleotide receptors. Biochem Pharmacol. 2004 May 1;67(9):1763-70.
8 P2 receptors activated by uracil nucleotides--an update. Curr Med Chem. 2006;13(3):289-312.