Details of the Drug

General Information of Drug (ID: DMQ1F7J)

Drug Name

ADP ribose

Synonyms

ADP Ribose; ADPR (nucleotide); Adenosine diphosphoribose; Ribose adenosinediphosphate; Adenosine pyrophosphate-ribose; [32P]-ADP-ribose; AC1L1J3O; GTPL2444; Adenosine 5'-diphosphate, D-ribose ester; Adenosine 5'-diphosphate, D-ribose ester (6CI); Adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose (7CI); Ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate), D-; Adenosine 5'-(trihydrogen pyrophosphate), 5'-5-ester with D-ribofuranose; Adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribo

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)

559.32

Logarithm of the Partition Coefficient (xlogp)

-6.4

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C15H23N5O14P2
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N
InChI: InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
InChIKey: PWJFNRJRHXWEPT-AOOZFPJJSA-N

Cross-matching ID

PubChem CID: 30243
CAS Number: 20762-30-5
TTD ID: D0E9LJ

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]

Molecular Interaction Atlas (MIA)

MIA Detail

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: 2444).
2	ADP-ribose gating of the calcium-permeable LTRPC2 channel revealed by Nudix motif homology. Nature. 2001 May 31;411(6837):595-9.