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ID: ALA2271980
Max Phase: Preclinical
Molecular Formula: C16H13NO
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)n1c(-c2ccccc2)cc2ccccc21
Standard InChI: InChI=1S/C16H13NO/c1-12(18)17-15-10-6-5-9-14(15)11-16(17)13-7-3-2-4-8-13/h2-11H,1H3
Standard InChI Key: WXKQMCXQOXPSKQ-UHFFFAOYSA-N
Associated Targets(non-human)
Rhizoctonia solani 2251 Activities
Macrophomina phaseolina 474 Activities
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Globisporangium debaryanum 107 Activities
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Fusarium culmorum 260 Activities
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Peroxidase 11 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: 235.29 | Molecular Weight (Monoisotopic): 235.0997 | AlogP: 3.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 22.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.52 |
References
| 1. Abdel-Aty AS. (2010) Fungicidal activity of indole derivatives against some plant pathogenic fungi, 35 (4): [10.1584/jpestics.G09-66] |
Source
Source(1):