Details of the Drug

General Information of Drug (ID: DM458IH)

Drug Name
OAADPR
Synonyms AC1MMT9E; 2'-O-acetyl-ADP-ribose; 2''-O-acetyl-ADP-D-ribose; OAADPr
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): 5 Molecular Weight (mw) 601.4
Logarithm of the Partition Coefficient (xlogp) -5.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C17H25N5O15P2
IUPAC Name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
Canonical SMILES
CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
InChI
InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1
InChIKey
BFNOPXRXIQJDHO-YDKGJHSESA-N
Cross-matching ID
PubChem CID
72193709
ChEBI ID
CHEMBL76279
TTD ID
D01CNF
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Long transient receptor potential channel 2 (TRPM2) TTEBMN7 TRPM2_HUMAN Activator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ADP-ribosylhydrolase ARH1 (ADPRH) OTLJ5511 ADPRH_HUMAN Biotransformations [3]
ADP-ribosylhydrolase ARH3 (ADPRS) OTI1KPN6 ADPRS_HUMAN Biotransformations [3]
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: 6333).
2 Metabolite of SIR2 reaction modulates TRPM2 ion channel. J Biol Chem. 2006 May 19;281(20):14057-65.
3 Hydrolysis of O-acetyl-ADP-ribose isomers by ADP-ribosylhydrolase 3. J Biol Chem. 2011 Jun 17;286(24):21110-7. doi: 10.1074/jbc.M111.237636. Epub 2011 Apr 17.