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]
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
ChEBI ID
CHEMBL435402
CAS Number
34983-48-7
TTD ID
D0BB0O
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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]
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: 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.