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ID: ALA3397394
Max Phase: Preclinical
Molecular Formula: C19H16O4
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CCc2c(ccc3cc(-c4cc(O)cc(O)c4)oc23)OC1
Standard InChI: InChI=1S/C19H16O4/c1-11-2-4-16-17(22-10-11)5-3-12-8-18(23-19(12)16)13-6-14(20)9-15(21)7-13/h2-3,5-9,20-21H,4,10H2,1H3
Standard InChI Key: PRQYZCKJWCQXNM-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: 308.33 | Molecular Weight (Monoisotopic): 308.1049 | AlogP: 4.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: 1.45 |
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):