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ID: ALA2287903
Max Phase: Preclinical
Molecular Formula: C18H15BrN2O3
Molecular Weight: 387.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)COc1onc(-c2ccccc2)c1Br)c1ccccc1
Standard InChI: InChI=1S/C18H15BrN2O3/c1-21(14-10-6-3-7-11-14)15(22)12-23-18-16(19)17(20-24-18)13-8-4-2-5-9-13/h2-11H,12H2,1H3
Standard InChI Key: SSEFXJDFHUOOLK-UHFFFAOYSA-N
Associated Targets(non-human)
Amaranthus viridis 153 Activities
Persicaria lapathifolia 57 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: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -1.26 |
References
| 1. KAI H, HORITA Y, MIKI N, IDE K, TAKASE A. (1998) Synthesis and Herbicidal Activities of 2-(5-Isoxazolyloxy)-acetamide Derivatives, 23 (3): [10.1584/jpestics.23.255] |
Source
Source(1):