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ID: ALA2289093
Max Phase: Preclinical
Molecular Formula: C20H19N3OS
Molecular Weight: 349.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3cccnc3s2)C1
Standard InChI: InChI=1S/C20H19N3OS/c1-13-12-23(18(24)16(13)14-8-5-4-6-9-14)20(2,3)19-22-15-10-7-11-21-17(15)25-19/h4-11H,12H2,1-3H3
Standard InChI Key: RPSKRWTVUSXLSG-UHFFFAOYSA-N
Associated Targets(non-human)
Oryza sativa 2923 Activities
Echinochloa oryzicola 1513 Activities
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Schoenoplectiella juncoides 1014 Activities
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Sagittaria pygmaea 155 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: 349.46 | Molecular Weight (Monoisotopic): 349.1249 | AlogP: 4.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 0.37 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -0.78 |
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):