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
Associated Targets(non-human)
Actinobacillus pleuropneumoniae 73 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Pseudomonas fluorescens 1630 Activities
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Xanthomonas campestris 200 Activities
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Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus agalactiae 1777 Activities
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Cryptococcus neoformans 21258 Activities
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Candida albicans 78123 Activities
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Aspergillus niger 16508 Activities
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Fusarium oxysporum 3998 Activities
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Fusarium solani 1274 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 285.39
Molecular Weight (Monoisotopic): 285.1729
AlogP: 4.23
#Rotatable Bonds: 6
Polar Surface Area: 42.23
Molecular Species: NEUTRAL
HBA: 3
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.92
CX Basic pKa:
CX LogP: 4.98
CX LogD: 4.98
Aromatic Rings: 2
Heavy Atoms: 21
QED Weighted: 0.49
Np 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]
