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ID: ALA2289070
Max Phase: Preclinical
Molecular Formula: C22H22N2O2S
Molecular Weight: 378.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1=C(C)CN(C(C)(C)c2nc3ccccc3s2)C1=O
Standard InChI: InChI=1S/C22H22N2O2S/c1-14-13-24(20(25)19(14)15-9-5-7-11-17(15)26-4)22(2,3)21-23-16-10-6-8-12-18(16)27-21/h5-12H,13H2,1-4H3
Standard InChI Key: IZJWQGISAGPNLP-UHFFFAOYSA-N
Associated Targets(non-human)
Oryza sativa 2923 Activities
Sagittaria pygmaea 155 Activities
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Schoenoplectiella juncoides 1014 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: 378.50 | Molecular Weight (Monoisotopic): 378.1402 | AlogP: 4.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 1.46 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.65 |
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):