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ID: ALA2288059
Max Phase: Preclinical
Molecular Formula: C21H23Cl2NO3
Molecular Weight: 408.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1cccc(Oc2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C21H23Cl2NO3/c1-15(2)21(24(11-12-26-3)20(25)14-22)16-5-4-6-19(13-16)27-18-9-7-17(23)8-10-18/h4-10,13H,11-12,14H2,1-3H3
Standard InChI Key: NGIZGSWZLMHMOV-UHFFFAOYSA-N
Associated Targets(non-human)
Schoenoplectiella juncoides 1014 Activities
Pontederia vaginalis 622 Activities
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Cyperus difformis 556 Activities
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Echinochloa oryzicola 1513 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: 408.33 | Molecular Weight (Monoisotopic): 407.1055 | AlogP: 5.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -0.83 |
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):