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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 1729).
2	2,2'-Pyridylisatogen tosylate antagonizes P2Y1 receptor signaling without affecting nucleotide binding. Biochem Pharmacol. 2004 Jul 15;68(2):231-7.