| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2271340
Max Phase: Preclinical
Molecular Formula: C23H22F7IN2O2S
Molecular Weight: 650.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC(C)(C)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C
Standard InChI: InChI=1S/C23H22F7IN2O2S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-36-4/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
Standard InChI Key: YRCWMUGSTMCXAS-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: 650.40 | Molecular Weight (Monoisotopic): 650.0335 | AlogP: 7.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.89 | CX Basic pKa: | CX LogP: 7.09 | CX LogD: 7.09 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.16 |
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):