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ID: ALA294757
Max Phase: Preclinical
Molecular Formula: C11H16N2
Molecular Weight: 176.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2CCCN2C)cn1
Standard InChI: InChI=1S/C11H16N2/c1-9-5-6-10(8-12-9)11-4-3-7-13(11)2/h5-6,8,11H,3-4,7H2,1-2H3
Standard InChI Key: SWNIAVIKMKSDBJ-UHFFFAOYSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor 756 Activities
Neuronal nicotinic acetylcholine receptor 20 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Neuronal acetylcholine receptor; alpha4/beta2 3557 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: 176.26 | Molecular Weight (Monoisotopic): 176.1313 | AlogP: 2.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 1.29 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.65 | Np Likeness Score: -0.33 |
References
| 1. Lee M, Dukat M, Liao L, Flammia D, Damaj MI, Martin B, Glennon RA.. (2002) A comparison of the binding of three series of nicotinic ligands., 12 (15): [PMID:12113825] [10.1016/s0960-894x(02)00298-6] |
| 2. Dukat M, El-Zahabi M, Ferretti G, Damaj MI, Martin BR, Young R, Glennon RA.. (2002) (-)6-n-Propylnicotine antagonizes the antinociceptive effects of (-)nicotine., 12 (20): [PMID:12270194] [10.1016/s0960-894x(02)00614-5] |
| 3. Ramunno A, Dukat M, Lee M, Young R, El-Zahabi M, Damaj MI, Martin B, Glennon RA.. (2005) 6-(2-Phenylethyl)nicotine: a novel nicotinic cholinergic receptor ligand., 15 (13): [PMID:15925512] [10.1016/j.bmcl.2005.04.072] |
| 4. Dukat M, Ramunno A, Banzi R, Damaj MI, Martin B, Glennon RA.. (2005) 3-(2-Aminoethyl)pyridine analogs as alpha4beta2 nicotinic cholinergic receptor ligands., 15 (19): [PMID:16039854] [10.1016/j.bmcl.2005.06.053] |
Source
Source(1):