Details of the Drug

General Information of Drug (ID: DM79F6G)

• Drug Name: Adenosine triphosphate
• Synonyms: Adenylpyrophosphate; Triphosadenine; Triphosadenine (DCF); Adenosine 5'-triphosphate(4-); [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate; [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate; [[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid; 3b2q; 5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-ylmethoxy-hydroxy-phosphoryloxy-hydroxy-phosphoryl oxyphosphonic acid; 9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]

Indication

Disease Entry	ICD 11	Status	REF
Malnutrition	5B50-5B71	Approved	[1]
Heart disease	BA41-BA42	Phase 2	[2]
Bradycardia	MC81.1	Discontinued in Phase 2	[3]

• Therapeutic Class: Dietary supplement
• Affected Organisms: Humans and other mammals
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 507.18
  Logarithm of the Partition Coefficient (xlogp); -5.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 17
• Chemical Identifiers:
  Formula: C10H16N5O13P3
  IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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)OP(=O)(O)O)O)O)N
  InChI: InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
  InChIKey: ZKHQWZAMYRWXGA-KQYNXXCUSA-N
• Cross-matching ID:
  PubChem CID: 5957
  ChEBI ID: CHEBI:15422
  CAS Number: 56-65-5
  UNII: 8L70Q75FXE
  DrugBank ID: DB00171
  TTD ID: D01BYB
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[4]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
ALK tyrosine kinase receptor (ALK)	OTV3P4V8	ALK_HUMAN	Drug Response	[5]
Alpha-synuclein (SNCA)	OTPWC1MR	SYUA_HUMAN	Regulation of Drug Effects	[6]
Amyloid-beta precursor protein (APP)	OTKFD7R4	A4_HUMAN	Protein Interaction/Cellular Processes	[7]
ATP-binding cassette sub-family C member 2 (ABCC2)	OTJSIGV5	MRP2_HUMAN	Regulation of Drug Effects	[8]
ATP-binding cassette sub-family C member 4 (ABCC4)	OTO27PAL	MRP4_HUMAN	Biotransformations	[9]
ATP-binding cassette sub-family C member 6 (ABCC6)	OTZT0LKT	MRP6_HUMAN	Protein Interaction/Cellular Processes	[10]
ATP-dependent translocase ABCB1 (ABCB1)	OTEJROBO	MDR1_HUMAN	Biotransformations	[11]
ATP-sensitive inward rectifier potassium channel 15 (KCNJ15)	OTZT6EQB	KCJ15_HUMAN	Gene/Protein Processing	[12]
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Regulation of Drug Effects	[13]
Brain mitochondrial carrier protein 1 (SLC25A14)	OT1ZQSKS	UCP5_HUMAN	Biotransformations	[14]

Molecular Expression Atlas of This Drug

• The Studied Disease: Malnutrition
• ICD Disease Classification: 5B50-5B71

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

References

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• [2] Duska Therapeutics Updates Recent Drug Development and Corporate Activities. U.S. Securities and Exchange Commission. February 16, 2005.
• [3] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800023552)
• [4] Targeted chronic myeloid leukemia therapy: Seeking a cure. Am J Health Syst Pharm. 2007 Dec 15;64(24 Suppl 15):S9-15.
• [5] Differential inhibitor sensitivity of anaplastic lymphoma kinase variants found in neuroblastoma. Sci Transl Med. 2011 Nov 9;3(108):108ra114. doi: 10.1126/scitranslmed.3002950.
• [6] Cell-based assays for Parkinson's disease using differentiated human LUHMES cells. Acta Pharmacol Sin. 2014 Jul;35(7):945-56. doi: 10.1038/aps.2014.36.
• [7] High-energy compounds promote physiological processing of Alzheimer's amyloid- precursor protein and boost cell survival in culture. J Neurochem. 2012 Nov;123(4):525-31. doi: 10.1111/j.1471-4159.2012.07923.x. Epub 2012 Sep 21.
• [8] Functional defect caused by the 4544G>A SNP in ABCC2: potential impact for drug cellular disposition. Pharmacogenet Genomics. 2011 Dec;21(12):884-93. doi: 10.1097/FPC.0b013e32834d672b.
• [9] Modulatory effects of plant phenols on human multidrug-resistance proteins 1, 4 and 5 (ABCC1, 4 and 5). FEBS J. 2005 Sep;272(18):4725-40.
• [10] Loss of ATP-dependent transport activity in pseudoxanthoma elasticum-associated mutants of human ABCC6 (MRP6). J Biol Chem. 2002 May 10;277(19):16860-7.
• [11] Lapatinib (Tykerb, GW572016) reverses multidrug resistance in cancer cells by inhibiting the activity of ATP-binding cassette subfamily B member 1 and G member 2. Cancer Res. 2008 Oct 1;68(19):7905-14. doi: 10.1158/0008-5472.CAN-08-0499.
• [12] An inwardly rectifying potassium channel in apical membrane of Calu-3 cells. J Biol Chem. 2004 Nov 5;279(45):46558-65. doi: 10.1074/jbc.M406058200. Epub 2004 Aug 24.
• [13] The SMAC mimetic LCL161 is a direct ABCB1/MDR1-ATPase activity modulator and BIRC5/Survivin expression down-regulator in cancer cells. Toxicol Appl Pharmacol. 2020 Aug 15;401:115080. doi: 10.1016/j.taap.2020.115080. Epub 2020 Jun 1.
• [14] Mitochondrial UCP5 is neuroprotective by preserving mitochondrial membrane potential, ATP levels, and reducing oxidative stress in MPP+ and dopamine toxicity. Free Radic Biol Med. 2010 Sep 15;49(6):1023-35. doi: 10.1016/j.freeradbiomed.2010.06.017. Epub 2010 Jun 19.