Details of the Drug

General Information of Drug (ID: DMVZY0X)

Drug Name
TNP-ATP
Synonyms 2',3'-O-(2,4,6-trinitrophenyl)-ATP
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): 3 Molecular Weight (mw) 713.2
Logarithm of the Partition Coefficient (xlogp) -4.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C16H12N8O19P3-
IUPAC Name
[[[4'-(6-amino-5H-purin-9-ium-9-yl)-1,3,5-trinitrospiro[cyclohexa-1,3-diene-6,2'-furo[3,4-d][1,3]dioxole]-6'-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] phosphate
Canonical SMILES
C1=C(C=C(C2(C1[N+](=O)[O-])OC3=C(OC(=C3O2)[N+]4=C5C(C(=NC=N5)N)N=C4)COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C16H13N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,8,10,17H,3H2,(H4,31,32,33,34,35,36,37)/p-1
InChIKey
NHXFSKZBEIIARS-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
3035228
CAS Number
61368-63-6
TTD ID
D01VVM
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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]
P2X purinoceptor 3 (P2RX3) TT2THBD P2RX3_HUMAN Antagonist [2]
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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: 4324).
2 Trinitrophenyl-substituted nucleotides are potent antagonists selective for P2X1, P2X3, and heteromeric P2X2/3 receptors. Mol Pharmacol. 1998 Jun;53(6):969-73.