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ID: ALA3676970
Max Phase: Preclinical
Molecular Formula: C11H14BrN3O2
Molecular Weight: 300.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(Br)no1)N1CC2CNCC(C2)C1
Standard InChI: InChI=1S/C11H14BrN3O2/c12-10-2-9(17-14-10)11(16)15-5-7-1-8(6-15)4-13-3-7/h2,7-8,13H,1,3-6H2
Standard InChI Key: ZJOMXSOGGLLQHD-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-4 subunit 1265 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-4 subunit 85 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: 300.16 | Molecular Weight (Monoisotopic): 299.0269 | AlogP: 1.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 0.16 | CX LogD: -2.54 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.20 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):