N-(5-Phenethylquinolin-8-yl)pyridine-2-sulfonamide

ID: ALA4514413

Chembl Id: CHEMBL4514413

PubChem CID: 155539326

Max Phase: Preclinical

Molecular Formula: C22H19N3O2S

Molecular Weight: 389.48

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(CCc2ccccc2)c2cccnc12)c1ccccn1

Standard InChI:  InChI=1S/C22H19N3O2S/c26-28(27,21-10-4-5-15-23-21)25-20-14-13-18(19-9-6-16-24-22(19)20)12-11-17-7-2-1-3-8-17/h1-10,13-16,25H,11-12H2

Standard InChI Key:  FKJOVPHMZFRURO-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4514413

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Associated Targets(Human)

GLO1 Tchem Glyoxalase I (402 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 389.48Molecular Weight (Monoisotopic): 389.1198AlogP: 4.22#Rotatable Bonds: 6
Polar Surface Area: 71.95Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 5.63CX Basic pKa: 3.93CX LogP: 4.40CX LogD: 3.64
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.54Np Likeness Score: -0.98

References

1. Perez C, Barkley-Levenson AM, Dick BL, Glatt PF, Martinez Y, Siegel D, Momper JD, Palmer AA, Cohen SM..  (2019)  Metal-Binding Pharmacophore Library Yields the Discovery of a Glyoxalase 1 Inhibitor.,  62  (3): [PMID:30628789] [10.1021/acs.jmedchem.8b01868]

Source