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ID: ALA2288055
Max Phase: Preclinical
Molecular Formula: C16H22ClNO3
Molecular Weight: 311.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1ccc(OC)cc1
Standard InChI: InChI=1S/C16H22ClNO3/c1-12(2)16(13-5-7-14(21-4)8-6-13)18(9-10-20-3)15(19)11-17/h5-8H,9-11H2,1-4H3
Standard InChI Key: KOZJXUKCJYSHHE-UHFFFAOYSA-N
Associated Targets(non-human)
Pontederia vaginalis 622 Activities
Schoenoplectiella juncoides 1014 Activities
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Echinochloa oryzicola 1513 Activities
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Cyperus difformis 556 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: 311.81 | Molecular Weight (Monoisotopic): 311.1288 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.53 |
References
| 1. OKAMOTO H, KATO S, KOBUTANI T, OGASAWARA M, KONNAI M, TAKEMATSU T. (1991) Herbicidally Active N-(1-Arylethenyl)-2-chloroacetamides Bearing an Alkyloxyalkyl Moiety., 55 (11): [10.1271/bbb1961.55.2737] |
Source
Source(1):