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ID: ALA3397401
Max Phase: Preclinical
Molecular Formula: C19H16O6
Molecular Weight: 340.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)C=Cc2c(c(O)cc3cc(-c4cc(O)cc(O)c4)oc23)OC1
Standard InChI: InChI=1S/C19H16O6/c1-19(23)3-2-14-17-11(6-15(22)18(14)24-9-19)7-16(25-17)10-4-12(20)8-13(21)5-10/h2-8,20-23H,9H2,1H3
Standard InChI Key: ZSPJQWURBDGIJH-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Citrobacter freundii (1864 Activities)
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Shigella dysenteriae (933 Activities)
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Salmonella typhi (4293 Activities)
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Bacillus cereus (7522 Activities)
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Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Candida albicans (78123 Activities)
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Microsporum audouinii (120 Activities)
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Molecule Features
| Natural Product: Yes | 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: 340.33 | Molecular Weight (Monoisotopic): 340.0947 | AlogP: 3.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 103.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.62 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 2.02 |
References
| 1. Naik R, Harmalkar DS, Xu X, Jang K, Lee K.. (2015) Bioactive benzofuran derivatives: moracins A-Z in medicinal chemistry., 90 [PMID:25461329] [10.1016/j.ejmech.2014.11.047] |
Source
Source(1):