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ID: ALA2289649
Max Phase: Preclinical
Molecular Formula: C21H20ClN3O2
Molecular Weight: 381.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1Cl
Standard InChI: InChI=1S/C21H20ClN3O2/c1-14-12-20(27-25-14)21(26-3)18-10-5-4-8-16(18)13-23-24-15(2)17-9-6-7-11-19(17)22/h4-13,21H,1-3H3/b23-13+,24-15+
Standard InChI Key: LBIGQKOWEACURY-CLKIXKSOSA-N
Associated Targets(non-human)
Pseudoperonospora cubensis 1623 Activities
Podosphaera fuliginea 1057 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: 381.86 | Molecular Weight (Monoisotopic): 381.1244 | AlogP: 5.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -1.21 |
References
| 1. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M. (2000) Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles, 25 (3): [10.1584/jpestics.25.240] |
Source
Source(1):