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ID: ALA2268940
Max Phase: Preclinical
Molecular Formula: C16H21BrClNO
Molecular Weight: 358.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Br)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C
Standard InChI: InChI=1S/C16H21BrClNO/c1-12(2)10-19(16(20)9-4-13(3)17)11-14-5-7-15(18)8-6-14/h4-9,12-13H,10-11H2,1-3H3/b9-4+
Standard InChI Key: QVWCBMOTDJRONN-RUDMXATFSA-N
Associated Targets(non-human)
Chlorella salina 18 Activities
Protoporphyrinogen oxidase 1, chloroplastic 10 Activities
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Gossypium hirsutum 233 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: 358.71 | Molecular Weight (Monoisotopic): 357.0495 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.53 | Np Likeness Score: -1.07 |
References
| 1. MATSUNARI K, SUGIYAMA H, SADOHARA H, MOTOJIMA K. (1999) Synthesis and Herbicidal Activity of N-Alkyl-N-(substituted benzyl)-4-halo-2-alkenamides, 24 (1): [10.1584/jpestics.24.1] |
| 2. MATSUNARI K, SHIMIZU T, YOSHIDA F, FUJITA T. (2002) Mechanism of the Phytotoxic Action of Herbicidal N-Isobutyl-N-(4-substituted benzyl)-4-halo-2-pentenamides, 27 (1): [10.1584/jpestics.27.9] |
Source
Source(1):