| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2229392
Max Phase: Preclinical
Molecular Formula: C12H15ClFN5O2
Molecular Weight: 315.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/N=C1\N(CCCF)CCN1Cc1ccc(Cl)nc1
Standard InChI: InChI=1S/C12H15ClFN5O2/c13-11-3-2-10(8-15-11)9-18-7-6-17(5-1-4-14)12(18)16-19(20)21/h2-3,8H,1,4-7,9H2/b16-12+
Standard InChI Key: DPGITGJBRQQXJK-FOWTUZBSSA-N
Associated Targets(non-human)
Aphis gossypii 526 Activities
Aulacophora femoralis 26 Activities
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Myzus persicae 1112 Activities
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Spodoptera litura 1708 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 |
|---|
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: 315.74 | Molecular Weight (Monoisotopic): 315.0898 | AlogP: 1.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.87 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -1.32 |
References
| 1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S.. (2009) Neonicotinoid substituents forming a water bridge at the nicotinic acetylcholine receptor., 57 (6): [PMID:19253973] [10.1021/jf803985r] |
| 2. Kagabu S. (2008) Pharmacophore of neonicotinoid insecticides, 33 (1): [10.1584/jpestics.R07-05] |
Source
Source(1):