Details of the Drug

General Information of Drug (ID: DMOB7P6)

Drug Name
2',3'-ddATP
Synonyms
2',3'-Dideoxyadenosine triphosphate; ddATP; UNII-9MCI2H1EJ6; 2',3'-dideoxyadenosine-5'-triphosphate; 24027-80-3; dideoxyadenosine triphosphate; CHEMBL1383; 9MCI2H1EJ6; 2',3'-DIDEOXYADENOSINE 5'-TRIPHOSPHATE; Adenosine 5'-(tetrahydrogen triphosphate), 2',3'-dideoxy-; 2',3'-Dideoxy-ATP; ddA-TP; ATP,2',3'-dideoxy; SCHEMBL79815; GTPL1709; AC1L230G; DTXSID90178767; MolPort-044-561-436; ZINC12501706; BDBM50164644; AKOS030589611; 2'',3''-dideoxyadenosine triphosphate; DB02189; 2',3'-Dideoxyadenosine-5-triphosphate; 2',3'-Dideoxyadenosine Triphosphate (Ddatp)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 475.18
Logarithm of the Partition Coefficient (xlogp) -3.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C10H16N5O11P3
IUPAC Name
[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Canonical SMILES
C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKey
OAKPWEUQDVLTCN-NKWVEPMBSA-N
Cross-matching ID
PubChem CID
65304
ChEBI ID
CHEMBL1383
CAS Number
24027-80-3
UNII
9MCI2H1EJ6
DrugBank ID
DB02189
TTD ID
D0BK8V
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [2]
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_HUMAN Agonist [3]
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: 1709).
2 Synthesis of 2',3'-dideoxynucleoside 5'-alpha-P-borano-beta,gamma-(difluoromethylene)triphosphates and their inhibition of HIV-1 reverse transcript... J Med Chem. 2005 Apr 7;48(7):2695-700.
3 An examination of deoxyadenosine 5'(alpha-thio)triphosphate as a ligand to define P2Y receptors and its selectivity as a low potency partial agonist of the P2Y1 receptor. Br J Pharmacol. 1997 May;121(2):338-44.