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ID: ALA1814451
Max Phase: Preclinical
Molecular Formula: C15H9FO4
Molecular Weight: 272.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(F)cc2)Oc2cc(O)cc(O)c21
Standard InChI: InChI=1S/C15H9FO4/c16-9-3-1-8(2-4-9)5-13-15(19)14-11(18)6-10(17)7-12(14)20-13/h1-7,17-18H/b13-5-
Standard InChI Key: AVESZKUTVADLAH-ACAGNQJTSA-N
Associated Targets(Human)
Huh-7 12904 Activities
HEK293 82097 Activities
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BEAS-2B 690 Activities
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IMR-90 216 Activities
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Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
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Echinochloa crus-galli 3685 Activities
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Staphylococcus aureus 210822 Activities
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Pseudomonas aeruginosa 123386 Activities
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Arthrobacter gandavensis 6 Activities
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Bacillus subtilis 32866 Activities
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Clostridium botulinum 46 Activities
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Blautia coccoides 6 Activities
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Clostridioides difficile 2968 Activities
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Clostridium perfringens 1165 Activities
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Enterococcus faecalis 29875 Activities
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Lactococcus lactis 206 Activities
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Cutibacterium acnes 887 Activities
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Streptococcus thermophilus 10 Activities
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Acinetobacter baumannii 41033 Activities
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Bacteroides thetaiotaomicron 562 Activities
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Citrobacter farmeri 6 Activities
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Citrobacter rodentium 6 Activities
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Escherichia coli 133304 Activities
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Helicobacter pylori 3113 Activities
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Klebsiella pneumoniae 43867 Activities
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Klebsiella variicola 6 Activities
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Salmonella enterica 1497 Activities
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Shigella flexneri 1836 Activities
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Vibrio alginolyticus 165 Activities
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Vibrio diabolicus 6 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus ochraceus 560 Activities
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Aspergillus niger 16508 Activities
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Candida albicans 78123 Activities
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Fusarium graminearum 1554 Activities
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Fusarium oxysporum 3998 Activities
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Fusarium verticillioides 912 Activities
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Penicillium verrucosum 38 Activities
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Stachybotrys chartarum 30 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 272.23 | Molecular Weight (Monoisotopic): 272.0485 | AlogP: 2.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 3.39 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 0.31 |
References
| 1. Haudecoeur R, Ahmed-Belkacem A, Yi W, Fortuné A, Brillet R, Belle C, Nicolle E, Pallier C, Pawlotsky JM, Boumendjel A.. (2011) Discovery of naturally occurring aurones that are potent allosteric inhibitors of hepatitis C virus RNA-dependent RNA polymerase., 54 (15): [PMID:21699179] [10.1021/jm200242p] |
| 2. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH.. (2012) Synthesis and herbicidal potential of substituted aurones., 68 (11): [PMID:22718431] [10.1002/ps.3339] |
| 3. Olleik H, Yahiaoui S, Roulier B, Courvoisier-Dezord E, Perrier J, Pérès B, Hijazi A, Baydoun E, Raymond J, Boumendjel A, Maresca M, Haudecoeur R.. (2019) Aurone derivatives as promising antibacterial agents against resistant Gram-positive pathogens., 165 [PMID:30665143] [10.1016/j.ejmech.2019.01.022] |
Source
Source(1):