2-hydroxyisoquinoline-3(2H)-thione

ID: ALA5290832

Chembl Id: CHEMBL5290832

Max Phase: Preclinical

Molecular Formula: C9H7NOS

Molecular Weight: 177.23

Associated Items:

Names and Identifiers

Canonical SMILES:  On1cc2ccccc2cc1=S

Standard InChI:  InChI=1S/C9H7NOS/c11-10-6-8-4-2-1-3-7(8)5-9(10)12/h1-6,11H

Standard InChI Key:  JVOLHASWMRPTKQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5290832

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Associated Targets(non-human)

PA Polymerase acidic protein (806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 177.23Molecular Weight (Monoisotopic): 177.0248AlogP: 2.61#Rotatable Bonds:
Polar Surface Area: 25.16Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.07CX Basic pKa: CX LogP: 1.09CX LogD: 1.01
Aromatic Rings: 2Heavy Atoms: 12QED Weighted: 0.49Np Likeness Score: -0.36

References

1. Arshad JZ, Hanif M..  (2022)  Hydroxypyrone derivatives in drug discovery: from chelation therapy to rational design of metalloenzyme inhibitors.,  13  (10.0): [PMID:36325396] [10.1039/d2md00175f]

Source