N-[3-(1,3-benzothiazol-2-yl)-2-oxo-5,6,7,8-tetrahydroquinolin-1-yl]-4-chloro-benzenesulfonamide

ID: ALA5176357

Chembl Id: CHEMBL5176357

PubChem CID: 165413144

Max Phase: Preclinical

Molecular Formula: C22H18ClN3O3S2

Molecular Weight: 471.99

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1c(-c2nc3ccccc3s2)cc2c(n1NS(=O)(=O)c1ccc(Cl)cc1)CCCC2

Standard InChI:  InChI=1S/C22H18ClN3O3S2/c23-15-9-11-16(12-10-15)31(28,29)25-26-19-7-3-1-5-14(19)13-17(22(26)27)21-24-18-6-2-4-8-20(18)30-21/h2,4,6,8-13,25H,1,3,5,7H2

Standard InChI Key:  FXWLLGRMSFCSNN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5176357

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Associated Targets(non-human)

Human adenovirus 7 (3 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatovirus A (249 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Coxsackievirus B4 (2249 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human alphaherpesvirus 1 (11089 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: 471.99Molecular Weight (Monoisotopic): 471.0478AlogP: 4.59#Rotatable Bonds: 4
Polar Surface Area: 81.06Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.72CX Basic pKa: CX LogP: 4.78CX LogD: 4.55
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.47Np Likeness Score: -1.56

References

1. Sangwan S, Yadav N, Kumar R, Chauhan S, Dhanda V, Walia P, Duhan A..  (2022)  A score years' update in the synthesis and biological evaluation of medicinally important 2-pyridones.,  232  [PMID:35219150] [10.1016/j.ejmech.2022.114199]

Source