Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3348)
Drug Name	DIADENOSINE TETRAPHOSPHATE
Synonyms	Ap4A; F-1500 (tetraNa salt); Diadenosine 5',5''-P1,P4-tetraphosphate
Indication	Cardiac arrhythmias [ICD11: BC9Z]			Phase 2	[1]
Structure
Structure	3D MOL is unavailable		2D MOL
Pharmaceutical Properties	Molecular Weight	836.4	Topological Polar Surface Area		434
	Heavy Atom Count	53	Rotatable Bond Count		14
	Hydrogen Bond Donor Count	10	Hydrogen Bond Acceptor Count		27
Cross-matching ID	PubChem CID 21706 ChEBI ID CHEBI:17422 CAS Number 5542-28-9 TTD Drug ID D0UF2N Formula C20H28N10O19P4 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)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-N

The Metabolic Roadmap of This Drug

The Full List of Drug Metabolites (DM) of This Drug

DM Name	DM ID	PubChem ID	Reaction	DM Level	REF
Adenosine diphosphate	DM000019	6022	Hydrolysis - Hydrolysis	1	[3]

The Full List of Metabolic Reaction (MR) of This Drug

MR ID	Reactant	Product	MR Type	DME	REF
MR008287	DIADENOSINE TETRAPHOSPHATE	ADP	Hydrolysis - Hydrolysis	Ap4A	[3]

Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug

DME Name	DME Info	Species	Uniprot ID	EC Number	REF
Adenosine kinase (ADK)	DME0448	Homo sapiens	ADK_HUMAN	2.7.1.20	[2]
diadenosine tetraphosphate (Ap4A)	DMEN754	.	Not Available	Not Available	[3]

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: 1732).
2	Insights into Enzymatic Catalysis from Binding and Hydrolysis of Diadenosine Tetraphosphate by E. coli Adenylate Kinase
3	Three diadenosine 5',5''-P1,P4-tetraphosphate hydrolytic enzymes from Physarum polycephalum with differential effects by calcium: a specific dinucleoside polyphosphate pyrophosphohydrolase, a nucleotide pyrophosphatase, and a phosphodiesterase

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