| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2271344
Max Phase: Preclinical
Molecular Formula: C19H19F2IN2O3
Molecular Weight: 488.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OC(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C
Standard InChI: InChI=1S/C19H19F2IN2O3/c1-10(2)23-18(26)16-13(5-4-6-14(16)22)17(25)24-15-8-7-12(9-11(15)3)27-19(20)21/h4-10,19H,1-3H3,(H,23,26)(H,24,25)
Standard InChI Key: HZSRROHCHQAAAY-UHFFFAOYSA-N
Associated Targets(non-human)
Spodoptera litura 1708 Activities
Ryanodien receptor 32 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: 488.27 | Molecular Weight (Monoisotopic): 488.0408 | AlogP: 4.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.84 |
References
| 1. Masaki T, Yasokawa N, Fujioka S, Motoba K, Tohnishi M, Hirooka T. (2009) Quantitative relationship between insecticidal activity and Ca2+ pump stimulation by flubendiamide and its related compounds, 34 (1): [10.1584/jpestics.G08-29] |
Source
Source(1):