ID: ALA2271342
Chembl Id: CHEMBL2271342
PubChem CID: 76312497
Max Phase: Preclinical
Molecular Formula: C20H18F5IN2O2
Molecular Weight: 540.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C(F)(F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)C
Standard InChI: InChI=1S/C20H18F5IN2O2/c1-10(2)27-18(30)16-13(5-4-6-14(16)26)17(29)28-15-8-7-12(9-11(15)3)19(21,22)20(23,24)25/h4-10H,1-3H3,(H,27,30)(H,28,29)
Standard InChI Key: LCMLHYCLXWWHPP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 540.27 | Molecular Weight (Monoisotopic): 540.0333 | AlogP: 5.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.78 | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.38 | Np Likeness Score: -1.33 |
| 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] |
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