| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA103225
Max Phase: Preclinical
Molecular Formula: C12H18N2
Molecular Weight: 190.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(C2CCCN2C)cn1
Standard InChI: InChI=1S/C12H18N2/c1-3-11-7-6-10(9-13-11)12-5-4-8-14(12)2/h6-7,9,12H,3-5,8H2,1-2H3
Standard InChI Key: WQDQDLHATTVJSW-UHFFFAOYSA-N
Associated Targets(non-human)
Neuronal nicotinic acetylcholine receptor 20 Activities
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: 190.29 | Molecular Weight (Monoisotopic): 190.1470 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.49 | CX LogP: 1.99 | CX LogD: 0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: -0.14 |
References
| 1. 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] |
| 2. 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] |
Source
Source(1):