| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2230247
Max Phase: Preclinical
Molecular Formula: C17H17ClF4O2
Molecular Weight: 364.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(F)c(F)c(COC(=O)C[C@@H]2[C@@H](/C=C/Cl)C2(C)C)c(F)c1F
Standard InChI: InChI=1S/C17H17ClF4O2/c1-8-13(19)15(21)9(16(22)14(8)20)7-24-12(23)6-11-10(4-5-18)17(11,2)3/h4-5,10-11H,6-7H2,1-3H3/b5-4+/t10-,11-/m1/s1
Standard InChI Key: DSXBTEQGTIWPKR-XKFHPXPTSA-N
Associated Targets(non-human)
Culex pipiens pallens 759 Activities
Tetranychus cinnabarinus 1124 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aphis medicaginis 140 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 364.77 | Molecular Weight (Monoisotopic): 364.0853 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: 0.43 |
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):