| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2251421
Max Phase: Preclinical
Molecular Formula: C18H13F2N3O3
Molecular Weight: 357.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1
Standard InChI: InChI=1S/C18H13F2N3O3/c1-2-10-26-21-11-12-6-8-13(9-7-12)22-18(25)23-17(24)16-14(19)4-3-5-15(16)20/h1,3-9,11H,10H2,(H2,22,23,24,25)/b21-11+
Standard InChI Key: MHPLSVYINGXLGN-SRZZPIQSSA-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: 357.32 | Molecular Weight (Monoisotopic): 357.0925 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.05 | CX Basic pKa: 2.87 | CX LogP: 3.33 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -1.83 |
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):