| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2272687
Max Phase: Preclinical
Molecular Formula: C12H12ClN5O
Molecular Weight: 277.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C/C(=N\C#N)N(Cc2ccc(Cl)nc2)CC1=O
Standard InChI: InChI=1S/C12H12ClN5O/c1-17-6-11(16-8-14)18(7-12(17)19)5-9-2-3-10(13)15-4-9/h2-4H,5-7H2,1H3/b16-11+
Standard InChI Key: TVYWNTIQJPNERJ-LFIBNONCSA-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 |
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Properties
| Molecular Weight: 277.71 | Molecular Weight (Monoisotopic): 277.0730 | AlogP: 0.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.59 | 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: 0.39 | CX LogP: -0.07 | CX LogD: -0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -1.25 |
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):