Details of the Drug

General Information of Drug (ID: DMTJOEL)

Drug Name
DIADENOSINE TETRAPHOSPHATE
Synonyms Ap4A; F-1500 (tetraNa salt); Diadenosine 5',5''-P1,P4-tetraphosphate
Indication
Disease Entry ICD 11 Status REF
Cardiac arrhythmias BC9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 836.4
Logarithm of the Partition Coefficient (xlogp) -8.3
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 27
Chemical Identifiers
Formula
C20H28N10O19P4
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 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)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
Cross-matching ID
PubChem CID
21706
ChEBI ID
CHEMBL339385
CAS Number
5542-28-9
TTD ID
D0UF2N
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine receptor (ADOR) TTSLI08 NOUNIPROTAC Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Bis(5'-nucleosyl)-tetraphosphatase (NUDT2) OTMHM1DH AP4A_HUMAN Biotransformations [3]
Diphosphoinositol polyphosphate phosphohydrolase 3-alpha (NUDT10) OT61XMYC NUD10_HUMAN Regulation of Drug Effects [4]
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: 1732).
2 Negative chronotropic and inotropic effects exerted by diadenosine hexaphosphate (AP6A) via A1-adenosine receptors. Br J Pharmacol. 1996 Nov;119(5):835-44.
3 Nudix-type motif 2 in human breast carcinoma: a potent prognostic factor associated with cell proliferation. Int J Cancer. 2011 Apr 15;128(8):1770-82. doi: 10.1002/ijc.25505.
4 Cloning and characterisation of hAps1 and hAps2, human diadenosine polyphosphate-metabolising Nudix hydrolases. BMC Biochem. 2002 Jul 16;3:20. doi: 10.1186/1471-2091-3-20.