Details of the Drug

General Information of Drug (ID: DMUE0W6)

Drug Name
2MeSATP
Synonyms 2-methylthio-ATP; 2-MeSATP; 2-methylthio-adenosine-5'-triphosphate
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): 4 Molecular Weight (mw) 553.28
Logarithm of the Partition Coefficient (xlogp) -4.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C11H18N5O13P3S
IUPAC Name
[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 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)OP(=O)(O)O)O)O)N
InChI
InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey
XNOBOKJVOTYSJV-KQYNXXCUSA-N
Cross-matching ID
PubChem CID
5310983
ChEBI ID
CHEMBL336208
CAS Number
43170-89-4
TTD ID
D0U1OJ
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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 11 (P2RY11) TTYXPCO P2Y11_HUMAN Agonist [3]
P2Y purinoceptor 13 (P2RY13) TT1FE3L P2Y13_HUMAN Agonist [4]
P2Y purinoceptor 6 (P2RY6) TTNVSKA P2RY6_HUMAN Agonist [5]
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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: 1711).
2 Quantitation of the P2Y(1) receptor with a high affinity radiolabeled antagonist. Mol Pharmacol. 2002 Nov;62(5):1249-57.
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.
5 Cloning, functional expression and tissue distribution of the human P2Y6 receptor. Biochem Biophys Res Commun. 1996 May 15;222(2):303-8.