| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4548988
Max Phase: Preclinical
Molecular Formula: C9H12O5
Molecular Weight: 200.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@]1(O)OC(=O)C(C)=C1C
Standard InChI: InChI=1S/C9H12O5/c1-5-6(2)9(12,14-8(5)11)4-7(10)13-3/h12H,4H2,1-3H3/t9-/m0/s1
Standard InChI Key: TXDSFGRWSIVPDN-VIFPVBQESA-N
Associated Targets(non-human)
Fusarium oxysporum 3998 Activities
Fusarium graminearum 1554 Activities
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Pyricularia oryzae 1832 Activities
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Scedosporium boydii 94 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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
| 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: 200.19 | Molecular Weight (Monoisotopic): 200.0685 | AlogP: 0.13 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.00 | CX Basic pKa: | CX LogP: 0.91 | CX LogD: 0.91 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: 1.72 |
References
| 1. Husain A, Khan SA, Iram F, Iqbal MA, Asif M.. (2019) Insights into the chemistry and therapeutic potential of furanones: A versatile pharmacophore., 171 [PMID:30909021] [10.1016/j.ejmech.2019.03.021] |
Source
Source(1):