Details of the Drug

General Information of Drug (ID: DM218VZ)

Drug Name
[33P]2MeSADP
Synonyms [33P]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) 477.29
Topological Polar Surface Area (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 dihydroxy(33P)phosphoryl hydrogen phosphate
Canonical SMILES
CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[33P](=O)(O)O[33P](=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/i27+2,28+2
InChIKey
WLMZTKAZJUWXCB-JLOOSCHCSA-N
Cross-matching ID
PubChem CID
73755009
TTD ID
D08WNN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 13 (P2RY13) TT1FE3L P2Y13_HUMAN Agonist [2]
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: 1774).
2 Pharmacological characterization of the human P2Y13 receptor. Mol Pharmacol. 2003 Jul;64(1):104-12.
3 Synthesis of pyridoxal phosphate derivatives with antagonist activity at the P2Y13 receptor. Biochem Pharmacol. 2005 Jul 15;70(2):266-74.