(E)-2-(Oct-2'-en-1'-yl)-3-methylquinolin-4(1H)-one N-Oxide

ID: ALA4750461

Chembl Id: CHEMBL4750461

PubChem CID: 162652086

Max Phase: Preclinical

Molecular Formula: C18H23NO2

Molecular Weight: 285.39

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC/C=C/Cc1c(C)c(=O)c2ccccc2n1O

Standard InChI:  InChI=1S/C18H23NO2/c1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19(16)21/h7-11,13,21H,3-6,12H2,1-2H3/b8-7+

Standard InChI Key:  BWTRITVCDDPTAZ-BQYQJAHWSA-N

Alternative Forms

  1. Parent:

    ALA4750461

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Associated Targets(non-human)

Actinobacillus pleuropneumoniae (73 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas fluorescens (1630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas campestris (200 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus agalactiae (1777 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium solani (1274 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: 285.39Molecular Weight (Monoisotopic): 285.1729AlogP: 4.23#Rotatable Bonds: 6
Polar Surface Area: 42.23Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.92CX Basic pKa: CX LogP: 4.98CX LogD: 4.98
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.49Np Likeness Score: 0.76

References

1. Piochon M,Coulon PML,Caulet A,Groleau MC,Déziel E,Gauthier C.  (2020)  Synthesis and Antimicrobial Activity of Burkholderia-Related 4-Hydroxy-3-methyl-2-alkenylquinolines (HMAQs) and Their N-Oxide Counterparts.,  83  (7.0): [PMID:32631063] [10.1021/acs.jnatprod.0c00171]

Source