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ID: ALA1088335
Max Phase: Preclinical
Molecular Formula: C17H13NO4
Molecular Weight: 295.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)Nc2ccccc2C(=O)O)oc2ccccc12
Standard InChI: InChI=1S/C17H13NO4/c1-10-11-6-3-5-9-14(11)22-15(10)16(19)18-13-8-4-2-7-12(13)17(20)21/h2-9H,1H3,(H,18,19)(H,20,21)
Standard InChI Key: CYUSSVGNTOTYNH-UHFFFAOYSA-N
Associated Targets(non-human)
Penicillium italicum 133 Activities
Syncephalastrum racemosum 262 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 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: 295.29 | Molecular Weight (Monoisotopic): 295.0845 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.97 |
References
| 1. Abdel-Aziz HA, Mekawey AA, Dawood KM.. (2009) Convenient synthesis and antimicrobial evaluation of some novel 2-substituted-3-methylbenzofuran derivatives., 44 (9): [PMID:19321238] [10.1016/j.ejmech.2009.02.020] |
Source
Source(1):