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ID: ALA2288062
Max Phase: Preclinical
Molecular Formula: C19H28ClNO2
Molecular Weight: 337.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1cc(C(C)C)ccc1C
Standard InChI: InChI=1S/C19H28ClNO2/c1-13(2)16-8-7-15(5)17(11-16)19(14(3)4)21(9-10-23-6)18(22)12-20/h7-8,11,13H,9-10,12H2,1-6H3
Standard InChI Key: ZNWNPBXXRVFJHH-UHFFFAOYSA-N
Associated Targets(non-human)
Echinochloa oryzicola 1513 Activities
Pontederia vaginalis 622 Activities
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Schoenoplectiella juncoides 1014 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: 337.89 | Molecular Weight (Monoisotopic): 337.1809 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.66 |
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):