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ID: ALA2269460
Max Phase: Preclinical
Molecular Formula: C18H15BrN2O3
Molecular Weight: 387.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CON=C(c1ccon1)c1ccccc1COc1ccccc1Br
Standard InChI: InChI=1S/C18H15BrN2O3/c1-22-21-18(16-10-11-24-20-16)14-7-3-2-6-13(14)12-23-17-9-5-4-8-15(17)19/h2-11H,12H2,1H3
Standard InChI Key: BYXVUZCTNMBVBK-UHFFFAOYSA-N
Associated Targets(non-human)
Blumeria graminis f. sp. tritici 444 Activities
Golovinomyces cichoracearum 48 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: 387.23 | Molecular Weight (Monoisotopic): 386.0266 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -1.13 |
References
| 1. KAI H, ICHIBA T, TOMIDA M, MASUKO M. (1999) Synthesis and Fungicidal Activities of 3-(-Alkoxyiminobenzyl)isoxazole Derivatives, 24 (2): [10.1584/jpestics.24.149] |
Source
Source(1):