| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272684
Max Phase: Preclinical
Molecular Formula: C11H16N4O2
Molecular Weight: 236.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CC2CCOC2)/C(=N\C#N)C1=O
Standard InChI: InChI=1S/C11H16N4O2/c1-14-3-4-15(6-9-2-5-17-7-9)10(11(14)16)13-8-12/h9H,2-7H2,1H3/b13-10-
Standard InChI Key: AGIXBXOWTIRXQT-RAXLEYEMSA-N
Associated Targets(non-human)
Aphis gossypii 526 Activities
Nicotinic acetylcholine receptor alpha 5 subunit 134 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 |
|---|
Properties
| Molecular Weight: 236.27 | Molecular Weight (Monoisotopic): 236.1273 | AlogP: -0.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.77 | CX LogD: -0.77 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -0.59 |
References
| 1. Samaritoni JG, Demeter DA, Gifford JM, Watson GB, Kempe MS, Bruce TJ.. (2003) Dihydropiperazine neonicotinoid compounds. Synthesis and insecticidal activity., 51 (10): [PMID:12720388] [10.1021/jf021185r] |
Source
Source(1):