Details of the Drug

General Information of Drug (ID: DMOQDBA)

• Drug Name: 2,2'-pyridylisatogen tosylate
• Synonyms: 2,2'-Pyridylisatogen tosylate; 56583-49-4; PIT; 2-(2-pyridinyl)-(3h)-indol-3-one-1-oxide 4-methylbenzenesulfonate; 4-methylbenzenesulfonic acid; 1-oxido-2-pyridin-2-ylindol-1-ium-3-one; Tocris-1682; AC1L3Y9P; AC1Q6WM2; GTPL1729; CHEMBL1364808; CTK1H0971; MolPort-023-276-189; HMS3268O03; AKOS024456745; 2-(pyridin-2-yl)-3h-indol-3-one 1-oxide 4-methylbenzenesulfonate(1:1); NCGC00025378-01; KB-221271; B6827; SR-01000597767; SR-01000597767-1; 4-methylbenzenesulfonic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 396.4
  Topological Polar Surface Area; Not Available
  Rotatable Bond Count; 2
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 6
• Chemical Identifiers:
  Formula: C20H16N2O5S
  IUPAC Name: 4-methylbenzenesulfonic acid;1-oxido-2-pyridin-2-ylindol-1-ium-3-one
  Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(=[N+]2[O-])C3=CC=CC=N3
  InChI: InChI=1S/C13H8N2O2.C7H8O3S/c16-13-9-5-1-2-7-11(9)15(17)12(13)10-6-3-4-8-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-8H;2-5H,1H3,(H,8,9,10)
  InChIKey: MMPTYEXNPWSTOR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 124333
  TTD ID: D04DBR

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	Modulator (allosteric modulator)	[2]

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: 1729).
• [2] 2,2'-Pyridylisatogen tosylate antagonizes P2Y1 receptor signaling without affecting nucleotide binding. Biochem Pharmacol. 2004 Jul 15;68(2):231-7.
• [3] Quantitation of the P2Y(1) receptor with a high affinity radiolabeled antagonist. Mol Pharmacol. 2002 Nov;62(5):1249-57.
• [4] 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.
• [5] 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.
• [6] 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. (Target id: 323).
• [7] Antiaggregatory activity in human platelets of potent antagonists of the P2Y 1 receptor. Biochem Pharmacol. 2004 Nov 15;68(10):1995-2002.
• [8] 2-Substitution of adenine nucleotide analogues containing a bicyclo[3.1.0]hexane ring system locked in a northern conformation: enhanced potency as P2Y1 receptor antagonists. J Med Chem. 2003 Nov 6;46(23):4974-87.
• [9] Two disparate ligand-binding sites in the human P2Y1 receptor. Nature. 2015 Apr 16;520(7547):317-21.