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]
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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

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]

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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]

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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.