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ID: ALA2289098
Max Phase: Preclinical
Molecular Formula: C20H18ClF3N2O
Molecular Weight: 394.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2ncc(C(F)(F)F)cc2Cl)C1
Standard InChI: InChI=1S/C20H18ClF3N2O/c1-12-11-26(18(27)16(12)13-7-5-4-6-8-13)19(2,3)17-15(21)9-14(10-25-17)20(22,23)24/h4-10H,11H2,1-3H3
Standard InChI Key: JINGGNZUYYNLEZ-UHFFFAOYSA-N
Associated Targets(non-human)
Oryza sativa 2923 Activities
Echinochloa oryzicola 1513 Activities
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Sagittaria pygmaea 155 Activities
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Schoenoplectiella juncoides 1014 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
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Properties
| Molecular Weight: 394.82 | Molecular Weight (Monoisotopic): 394.1060 | AlogP: 5.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.94 | CX Basic pKa: 1.15 | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.83 |
References
| 1. IKEGUCHI M, SAWAKI M, YOSHII H, MAEDA K, MORISHIMA Y. (2000) Synthesis and Herbicidal Activity of 1-Arylalkyl-3-pyrrolin-2-one Derivatives, 25 (2): [10.1584/jpestics.25.107] |
Source
Source(1):