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ID: ALA2289095
Max Phase: Preclinical
Molecular Formula: C22H21NOS
Molecular Weight: 347.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2csc3ccccc23)C1
Standard InChI: InChI=1S/C22H21NOS/c1-15-13-23(21(24)20(15)16-9-5-4-6-10-16)22(2,3)18-14-25-19-12-8-7-11-17(18)19/h4-12,14H,13H2,1-3H3
Standard InChI Key: KZDVHICYWXIVJC-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 347.48 | Molecular Weight (Monoisotopic): 347.1344 | AlogP: 5.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.95 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.52 |
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):