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
  Logarithm of the Partition Coefficient; 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
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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.