| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2251425
Max Phase: Preclinical
Molecular Formula: C19H19F2N3O3
Molecular Weight: 375.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1
Standard InChI: InChI=1S/C19H19F2N3O3/c1-3-12(2)27-22-11-13-7-9-14(10-8-13)23-19(26)24-18(25)17-15(20)5-4-6-16(17)21/h4-12H,3H2,1-2H3,(H2,23,24,25,26)/b22-11+
Standard InChI Key: WOZNZJGREWPABM-SSDVNMTOSA-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: 375.38 | Molecular Weight (Monoisotopic): 375.1394 | AlogP: 4.08 | #Rotatable Bonds: 6 |
| 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: 3.31 | CX LogP: 4.40 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.63 |
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):