| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2251422
Max Phase: Preclinical
Molecular Formula: C18H15F2N3O5
Molecular Weight: 391.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1
Standard InChI: InChI=1S/C18H15F2N3O5/c1-27-15(24)10-28-21-9-11-5-7-12(8-6-11)22-18(26)23-17(25)16-13(19)3-2-4-14(16)20/h2-9H,10H2,1H3,(H2,22,23,25,26)/b21-9+
Standard InChI Key: DFZYLNJOHIEEJS-ZVBGSRNCSA-N
Associated Targets(non-human)
Culex pipiens pallens 759 Activities
Mythimna separata 3306 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 391.33 | Molecular Weight (Monoisotopic): 391.0980 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 2.90 | CX LogP: 2.73 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -1.69 |
References
| 1. Sun R, Lü M, Chen L, Li Q, Song H, Bi F, Huang R, Wang Q.. (2008) Design, synthesis, bioactivity, and structure-activity relationship (SAR) studies of novel benzoylphenylureas containing oxime ether group., 56 (23): [PMID:18991456] [10.1021/jf801901h] |
Source
Source(1):