Details of the Drug

General Information of Drug (ID: DMRDX8U)

Drug Name

dATPalphaS

Synonyms

Datpalphas; [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate; 2'-Deoxyadenosine 5'-O-(1-thiotriphosphate); alpha-Thio-datp; Sp-Datp alpha S; Sp-dATP-.alpha.-S; AC1L51OG; SCHEMBL222923; GTPL1715; CHEMBL2390988; alpha-Thiodeoxyadenosine triphosphate; Deoxyadenosine 5'-(alpha-thio)triphosphate; 2'-deoxyadenosine-5'-O-(1-thiotriphosphate); (Sp-)2'- Deoxyadenosine- 5'- O- (.alpha.-thiotriphosphate); Adenosine, 2'-deoxy-, 5'-P''-ester with thiotriphosphoric ac

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

507.25

Logarithm of the Partition Coefficient (xlogp)

-2.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C10H16N5O11P3S
IUPAC Name: [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
Canonical SMILES: C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C10H16N5O11P3S/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(24-7)2-23-29(22,30)26-28(20,21)25-27(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,30)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+,29?/m0/s1
InChIKey: CCPIKNHZOWQALM-DLQJRSQOSA-N

Cross-matching ID

PubChem CID: 196416
CAS Number: 64145-28-4
TTD ID: D0I5TV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2Y purinoceptor 1 (P2RY1)	TTA93TL	P2RY1_HUMAN	Agonist	[2]

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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: 1715).
2	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.