| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA138634
Max Phase: Preclinical
Molecular Formula: C10H16BrNO2
Molecular Weight: 182.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(C)Cc1cccc(O)c1O.[Br-]
Standard InChI: InChI=1S/C10H15NO2.BrH/c1-11(2,3)7-8-5-4-6-9(12)10(8)13;/h4-6H,7H2,1-3H3,(H-,12,13);1H
Standard InChI Key: YQJKPVAHACMLMB-UHFFFAOYSA-N
Associated Targets(non-human)
Acetylcholine receptor 120 Activities
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: 182.24 | Molecular Weight (Monoisotopic): 182.1176 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.84 | CX Basic pKa: | CX LogP: -2.85 | CX LogD: -2.08 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.53 | Np Likeness Score: 0.75 |
References
| 1. Gu Y, Lee H, Hudson RA.. (1994) Bis-catechol-substituted redox-reactive analogues of hexamethonium and decamethonium: stimulated affinity-dependent reactivity through iron peroxide catalysis., 37 (25): [PMID:7996555] [10.1021/jm00051a021] |
Source
Source(1):