N-((5-chloro-8-hydroxyquinolin-7-yl)(3-fluorophenyl)methyl)benzenesulfonamide

ID: ALA5267308

Chembl Id: CHEMBL5267308

Max Phase: Preclinical

Molecular Formula: C22H16ClFN2O3S

Molecular Weight: 442.90

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)(NC(c1cccc(F)c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1

Standard InChI:  InChI=1S/C22H16ClFN2O3S/c23-19-13-18(22(27)21-17(19)10-5-11-25-21)20(14-6-4-7-15(24)12-14)26-30(28,29)16-8-2-1-3-9-16/h1-13,20,26-27H

Standard InChI Key:  BOBKHYRACNVSDL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5267308

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Associated Targets(non-human)

botA Botulinum neurotoxin type A (1303 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: 442.90Molecular Weight (Monoisotopic): 442.0554AlogP: 4.80#Rotatable Bonds: 5
Polar Surface Area: 79.29Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.01CX Basic pKa: 3.64CX LogP: 4.91CX LogD: 4.82
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.46Np Likeness Score: -1.53

References

1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S..  (2021)  Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives.,  64  (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318]

Source