Details of the Drug

General Information of Drug (ID: DMGADQ1)

Drug Name

2MeSADP

Synonyms

2-Methylthio-adenosine-5'-diphosphate; 2-MeSADP; 2-methylthio-ADP; 2-Mes-ADP; 2-methylthio-adenosine-5'-diphosphate; CHEMBL435402; 2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate); methylthio-ADP; [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate; 2-(Methylthio)adenosine 5'-diphosphate; [3H]2-methylthio-ADP; [3H]2MeSADP; (3H)2-Mes-ADP; AC1L3TRY; SCHEMBL195864; GTPL1763; GTPL1710; AC1Q6S18; adenosine, 2-(methylthio)-, 5'-(trihydrogen diphosphate); 2-(Methylthio)-Adenosinediphosphate; 2-methylthio-ADP

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)

473.3

Logarithm of the Partition Coefficient (xlogp)

-3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C11H17N5O10P2S
IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
Canonical SMILES: CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChI: InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N

Cross-matching ID

PubChem CID: 121990
CAS Number: 34983-48-7
TTD ID: D0BB0O

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 12 (P2RY12)	TTZ1DT0	P2Y12_HUMAN	Agonist	[2]
P2Y purinoceptor 13 (P2RY13)	TT1FE3L	P2Y13_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: 1710).
2	Molecular cloning of the platelet P2T(AC) ADP receptor: pharmacological comparison with another ADP receptor, the P2Y(1) receptor. Mol Pharmacol. 2001 Sep;60(3):432-9.
3	Pharmacological characterization of the human P2Y13 receptor. Mol Pharmacol. 2003 Jul;64(1):104-12.