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ID: ALA2289406
Max Phase: Preclinical
Molecular Formula: C23H18N4O4
Molecular Weight: 414.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(c1cc(C)no1)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
Standard InChI: InChI=1S/C23H18N4O4/c1-15-11-20(31-27-15)23(28-2)17-8-4-6-10-19(17)30-22-12-21(25-14-26-22)29-18-9-5-3-7-16(18)13-24/h3-12,14,23H,1-2H3
Standard InChI Key: RCLSEJJLEHEOKZ-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudoperonospora cubensis 1623 Activities
Botrytis cinerea 4183 Activities
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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: 414.42 | Molecular Weight (Monoisotopic): 414.1328 | AlogP: 4.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.95 | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -1.05 |
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):