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ID: ALA2289084
Max Phase: Preclinical
Molecular Formula: C25H22N2OS
Molecular Weight: 398.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(c2cccc3ccccc23)C(=O)N(C(C)(C)c2nc3ccccc3s2)C1
Standard InChI: InChI=1S/C25H22N2OS/c1-16-15-27(25(2,3)24-26-20-13-6-7-14-21(20)29-24)23(28)22(16)19-12-8-10-17-9-4-5-11-18(17)19/h4-14H,15H2,1-3H3
Standard InChI Key: FGABSHQJMNONQR-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
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Properties
| Molecular Weight: 398.53 | Molecular Weight (Monoisotopic): 398.1453 | AlogP: 6.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 1.46 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.69 |
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):