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ID: ALA3397393
Max Phase: Preclinical
Molecular Formula: C16H14O5
Molecular Weight: 286.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1OC
Standard InChI: InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3
Standard InChI Key: MQRQKQBOYQLFAI-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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Rosellinia necatrix 7 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: 286.28 | Molecular Weight (Monoisotopic): 286.0841 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: 0.86 |
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):