Details of the Drug

General Information of Drug (ID: DMB2YXN)

Drug Name
Ip5I
Synonyms diinosine-5',5"-pentaphosphate
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) 913.3
Topological Polar Surface Area (xlogp) -10.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 28
Chemical Identifiers
Formula
C20H22N8O24P5-5
IUPAC Name
[[[bis[[(2R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryloxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Canonical SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3C(C([C@H](O3)COP(=O)(OC[C@@H]4C(C([C@@H](O4)N5C=NC6=C5N=CNC6=O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
InChI
InChI=1S/C20H27N8O24P5/c29-11-7(47-19(13(11)31)27-5-25-9-15(27)21-3-23-17(9)33)1-45-57(44,52-56(42,43)51-55(40,41)50-54(38,39)49-53(35,36)37)46-2-8-12(30)14(32)20(48-8)28-6-26-10-16(28)22-4-24-18(10)34/h3-8,11-14,19-20,29-32H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H,21,23,33)(H,22,24,34)(H2,35,36,37)/p-5/t7-,8-,11?,12?,13?,14?,19-,20-,57?/m1/s1
InChIKey
GFFAYTMBCSSULP-ICIWVTHHSA-I
Cross-matching ID
PubChem CID
136203454
TTD ID
D0Q1BD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2X purinoceptor 1 (P2RX1) TTJW7B3 P2RX1_HUMAN Antagonist [2]
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: 4225).
2 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. (Target id: 478).
3 Trinitrophenyl-substituted nucleotides are potent antagonists selective for P2X1, P2X3, and heteromeric P2X2/3 receptors. Mol Pharmacol. 1998 Jun;53(6):969-73.
4 A pyridoxine cyclic phosphate and its 6-azoaryl derivative selectively potentiate and antagonize activation of P2X1 receptors. J Med Chem. 1998 Jun 18;41(13):2201-6.
5 Structure-activity relationships of analogues of NF449 confirm NF449 as the most potent and selective known P2X1 receptor antagonist. Eur J Med Chem. 2004 Apr;39(4):345-57.