| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3318900
Max Phase: Preclinical
Molecular Formula: C12H21NO2
Molecular Weight: 211.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCO[C@H]1CC=C2CCN(C)[C@H]2C1
Standard InChI: InChI=1S/C12H21NO2/c1-13-6-5-10-3-4-11(9-12(10)13)15-8-7-14-2/h3,11-12H,4-9H2,1-2H3/t11-,12-/m0/s1
Standard InChI Key: QXKNFCNVURVMES-RYUDHWBXSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
Neuronal acetylcholine receptor; alpha4/beta4 595 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nicotinic acetylcholine receptor alpha-4/beta-2 112 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: 211.30 | Molecular Weight (Monoisotopic): 211.1572 | AlogP: 1.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 0.69 | CX LogD: -0.98 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.52 | Np Likeness Score: 1.08 |
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):