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ID: ALA61772
Max Phase: Preclinical
Molecular Formula: C10H13BrN2
Molecular Weight: 241.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCCC1c1cncc(Br)c1
Standard InChI: InChI=1S/C10H13BrN2/c1-13-4-2-3-10(13)8-5-9(11)7-12-6-8/h5-7,10H,2-4H2,1H3
Standard InChI Key: VKHLFAFBADEABG-UHFFFAOYSA-N
Associated Targets(non-human)
Neuronal acetylcholine receptor 756 Activities
Neuronal nicotinic acetylcholine receptor 20 Activities
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Muscarinic acetylcholine receptor 3770 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: 241.13 | Molecular Weight (Monoisotopic): 240.0262 | AlogP: 2.61 | #Rotatable Bonds: 1 |
| 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: 6.97 | CX LogP: 1.93 | CX LogD: 1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: -0.55 |
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. Cosford ND, Bleicher L, Herbaut A, McCallum JS, Vernier JM, Dawson H, Whitten JP, Adams P, Chavez-Noriega L, Correa LD, Crona JH, Mahaffy LS, Menzaghi F, Rao TS, Reid R, Sacaan AI, Santori E, Stauderman KA, Whelan K, Lloyd GK, McDonald IA.. (1996) (S)-(-)-5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate (SIB-1508Y): a novel anti-parkinsonian agent with selectivity for neuronal nicotinic acetylcholine receptors., 39 (17): [PMID:8765504] [10.1021/jm960328w] |
| 3. 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] |
| 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] |
| 5. 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):