| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2287969
Max Phase: Preclinical
Molecular Formula: C7H9ClN4O2S
Molecular Weight: 248.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN/C(=C\[N+](=O)[O-])NCc1cnc(Cl)s1
Standard InChI: InChI=1S/C7H9ClN4O2S/c1-9-6(4-12(13)14)10-2-5-3-11-7(8)15-5/h3-4,9-10H,2H2,1H3/b6-4+
Standard InChI Key: DKFULOKWTZHCNC-GQCTYLIASA-N
Associated Targets(non-human)
Nicotinic acetylcholine receptor alpha8 subunit 79 Activities
Periplaneta americana 513 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: 248.69 | Molecular Weight (Monoisotopic): 248.0135 | AlogP: 1.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.51 | CX LogP: 1.24 | CX LogD: 1.24 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -1.36 |
References
| 1. Ihara M, Brown LA, Ishida C, Okuda H, Sattelle DB, Matsuda K. (2006) Actions of imidacloprid, clothianidin and related neonicotinoids on nicotinic acetylcholine receptors of American cockroach neurons and their relationships with insecticidal potency, 31 (1): [10.1584/jpestics.31.35] |
Source
Source(1):