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ID: ALA2271978
Max Phase: Preclinical
Molecular Formula: C14H15NO3
Molecular Weight: 245.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)n1cc(CCCC(=O)O)c2ccccc21
Standard InChI: InChI=1S/C14H15NO3/c1-10(16)15-9-11(5-4-8-14(17)18)12-6-2-3-7-13(12)15/h2-3,6-7,9H,4-5,8H2,1H3,(H,17,18)
Standard InChI Key: ZANHJFXPVNKCFK-UHFFFAOYSA-N
Associated Targets(non-human)
Macrophomina phaseolina 474 Activities
Rhizoctonia solani 2251 Activities
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Globisporangium debaryanum 107 Activities
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Fusarium culmorum 260 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: 245.28 | Molecular Weight (Monoisotopic): 245.1052 | AlogP: 2.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: -0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -0.28 |
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):