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ID: ALA2332153
Max Phase: Preclinical
Molecular Formula: C12H22N2O
Molecular Weight: 210.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N[C@@H]1CCN2CCCC[C@@H]12
Standard InChI: InChI=1S/C12H22N2O/c1-9(2)12(15)13-10-6-8-14-7-4-3-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t10-,11+/m1/s1
Standard InChI Key: YQMSHMLJUFBQKQ-MNOVXSKESA-N
Associated Targets(Human)
Acetylcholine receptor; alpha1/beta1/delta/gamma 501 Activities
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
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Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
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Neuronal acetylcholine receptor protein alpha-7 subunit 3047 Activities
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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: 210.32 | Molecular Weight (Monoisotopic): 210.1732 | AlogP: 1.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.53 | CX LogP: 1.31 | CX LogD: -0.80 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.29 |
References
| 1. Tasso B, Novelli F, Sparatore F, Fasoli F, Gotti C.. (2013) (+)-Laburnamine, a natural selective ligand and partial agonist for the α4β2 nicotinic receptor subtype., 76 (4): [PMID:23461628] [10.1021/np3007028] |
Source
Source(1):