| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2230243
Max Phase: Preclinical
Molecular Formula: C23H21BrFNO3
Molecular Weight: 458.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@H](/C=C/Br)[C@H]1CC(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
Standard InChI: InChI=1S/C23H21BrFNO3/c1-23(2)17(10-11-24)18(23)13-22(27)29-21(14-26)15-8-9-19(25)20(12-15)28-16-6-4-3-5-7-16/h3-12,17-18,21H,13H2,1-2H3/b11-10+/t17-,18-,21?/m1/s1
Standard InChI Key: XYAQJSILHOPAEV-DUYDSQMOSA-N
Associated Targets(non-human)
Culex pipiens pallens 759 Activities
Tetranychus cinnabarinus 1124 Activities
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Aphis medicaginis 140 Activities
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Mythimna separata 3306 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: 458.33 | Molecular Weight (Monoisotopic): 457.0689 | AlogP: 6.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.49 | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: 0.12 |
References
| 1. Zheng Z, Wang J, Zhang D, Guan X, Gao S, Chen Z, Zou X.. (2011) Design, synthesis, and insecticidal activities of novel monohalovinylated pyrethroids., 59 (4): [PMID:21275401] [10.1021/jf103908d] |
Source
Source(1):