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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 24027-80-3
UNII: 9MCI2H1EJ6
DrugBank ID: DB02189
TTD ID: D0BK8V

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.