| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3952327
Max Phase: Preclinical
Molecular Formula: C12H16BrNO2
Molecular Weight: 286.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC[C@H]1COc1cc(O)cc(Br)c1
Standard InChI: InChI=1S/C12H16BrNO2/c1-14-4-2-3-10(14)8-16-12-6-9(13)5-11(15)7-12/h5-7,10,15H,2-4,8H2,1H3/t10-/m0/s1
Standard InChI Key: QTXUGSOGZYIQNZ-JTQLQIEISA-N
Associated Targets(Human)
Neuronal acetylcholine receptor; alpha3/beta4 2283 Activities
Associated Targets(non-human)
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: 286.17 | Molecular Weight (Monoisotopic): 285.0364 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 8.51 | CX LogP: 2.17 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.93 | Np Likeness Score: 0.15 |
References
| 1. Bolchi C, Bavo F, Fumagalli L, Gotti C, Fasoli F, Moretti M, Pallavicini M.. (2016) Novel 5-substituted 3-hydroxyphenyl and 3-nitrophenyl ethers of S-prolinol as α4β2-nicotinic acetylcholine receptor ligands., 26 (23): [PMID:27818109] [10.1016/j.bmcl.2016.10.078] |
Source
Source(1):