| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3318892
Max Phase: Preclinical
Molecular Formula: C9H17NO
Molecular Weight: 155.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC[C@@H]2CC[C@H](O)C[C@@H]21
Standard InChI: InChI=1S/C9H17NO/c1-10-5-4-7-2-3-8(11)6-9(7)10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
Standard InChI Key: RKOCDJXFGLQLOC-CIUDSAMLSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
Nicotinic acetylcholine receptor alpha-4/beta-2 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor; alpha4/beta4 595 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Neuronal acetylcholine receptor; alpha4/beta2 3557 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: 155.24 | Molecular Weight (Monoisotopic): 155.1310 | AlogP: 0.85 | #Rotatable Bonds: 0 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 0.42 | CX LogD: -2.18 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.56 | Np Likeness Score: 1.43 |
References
| 1. Jepsen TH, Jensen AA, Lund MH, Glibstrup E, Kristensen JL.. (2014) Synthesis and Pharmacological Evaluation of DHβE Analogues as Neuronal Nicotinic Acetylcholine Receptor Antagonists., 5 (7): [PMID:25050162] [10.1021/ml500094c] |
Source
Source(1):