ID: ALA2269169
Chembl Id: CHEMBL2269169
PubChem CID: 76334044
Max Phase: Preclinical
Molecular Formula: C17H21ClF3NO
Molecular Weight: 347.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cl)/C=C/C(=O)N(Cc1ccc(C(F)(F)F)cc1)CC(C)C
Standard InChI: InChI=1S/C17H21ClF3NO/c1-12(2)10-22(16(23)9-4-13(3)18)11-14-5-7-15(8-6-14)17(19,20)21/h4-9,12-13H,10-11H2,1-3H3/b9-4+
Standard InChI Key: OETSXDVCJFOIFH-RUDMXATFSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 347.81 | Molecular Weight (Monoisotopic): 347.1264 | AlogP: 4.87 | #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: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -1.11 |
| 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, YOSHIDA F, NAKAMURA Y, FUJITA T. (1999) Quantitative Structure-Activity Relationships of Herbicidal N-Alkyl-N-(4-substituted benzyl)-4-chloro-2-pentenamides against Echinochloa oryzicola, 24 (1): [10.1584/jpestics.24.7] |
| 3. HIRAKI M, MATSUNARI K, FUJITA T, WAKABAYASHI K. (2002) Mode of Action of Herbicidal N-Benzyl-4-chloro-N-isobutyl-2-pentenamides, 27 (3): [10.1584/jpestics.27.272] |
| 4. 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] |
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