| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA103537
Max Phase: Preclinical
Molecular Formula: C13H20N2
Molecular Weight: 204.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(C2CCCN2C)cn1
Standard InChI: InChI=1S/C13H20N2/c1-3-5-12-8-7-11(10-14-12)13-6-4-9-15(13)2/h7-8,10,13H,3-6,9H2,1-2H3
Standard InChI Key: PRZWMEZZLSVZHL-UHFFFAOYSA-N
Associated Targets(non-human)
Neuronal nicotinic acetylcholine receptor 20 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 204.32 | Molecular Weight (Monoisotopic): 204.1626 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| 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: 2.44 | CX LogD: 1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.23 |
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. 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] |
Source
Source(1):