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
Structure
3D MOL 2D MOL
#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
CHEMBL14249
CAS Number
56-65-5
UNII
8L70Q75FXE
DrugBank ID
DB00171
TTD ID
D01BYB
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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
Alpha-synuclein (SNCA) OTPWC1MR SYUA_HUMAN Regulation of Drug Effects [5]
Amyloid-beta precursor protein (APP) OTKFD7R4 A4_HUMAN Protein Interaction/Cellular Processes [6]
ATP-binding cassette sub-family C member 4 (ABCC4) OTO27PAL MRP4_HUMAN Biotransformations [7]
ATP-binding cassette sub-family C member 6 (ABCC6) OTZT0LKT MRP6_HUMAN Protein Interaction/Cellular Processes [8]
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Biotransformations [9]
ATP-sensitive inward rectifier potassium channel 15 (KCNJ15) OTZT6EQB KCJ15_HUMAN Gene/Protein Processing [10]
Baculoviral IAP repeat-containing protein 5 (BIRC5) OTILXZYL BIRC5_HUMAN Regulation of Drug Effects [11]
Brain mitochondrial carrier protein 1 (SLC25A14) OT1ZQSKS UCP5_HUMAN Biotransformations [12]
Broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) OTW8V2V1 ABCG2_HUMAN Biotransformations [9]
Casein kinase II subunit alpha (CSNK2A1) OT9T8WQM CSK21_HUMAN Protein Interaction/Cellular Processes [13]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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 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.
6 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.
7 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.
8 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.
9 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.
10 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.
11 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.
12 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.
13 Discovery and SAR of 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CX-4945), the first clinical stage inhibitor of protein kinase CK2 for the treatment of cancer. J Med Chem. 2011 Jan 27;54(2):635-54.