Details of the Drug

General Information of Drug (ID: DMXHQIN)

Drug Name

ATPgammaS

Synonyms

adenosine 5'-(3-thio)triphosphate

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): 3

Molecular Weight (mw)

519.22

Logarithm of the Partition Coefficient (xlogp)

-4.3

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C10H12N5O12P3S-4
IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] dioxidophosphinothioyl phosphate
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=S)([O-])[O-])O)O)N
InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-4/t4-,6-,7-,10-/m1/s1
InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-J

Cross-matching ID

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]
P2Y purinoceptor 11 (P2RY11)	TTYXPCO	P2Y11_HUMAN	Agonist	[3]
P2Y purinoceptor 13 (P2RY13)	TT1FE3L	P2Y13_HUMAN	Agonist	[4]

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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: 1714).
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.
3	Pharmacological characterization of the human P2Y11 receptor. Br J Pharmacol. 1999 Nov;128(6):1199-206.
4	Pharmacological characterization of the human P2Y13 receptor. Mol Pharmacol. 2003 Jul;64(1):104-12.