ID: ALA3276431
Chembl Id: CHEMBL3276431
PubChem CID: 85915026
Max Phase: Preclinical
Molecular Formula: C17H16BrNO2
Molecular Weight: 266.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OCC[n+]1c2ccccc2cc2ccccc21.[Br-]
Standard InChI: InChI=1S/C17H16NO2.BrH/c1-13(19)20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)18;/h2-9,12H,10-11H2,1H3;1H/q+1;/p-1
Standard InChI Key: QRNVEBUVJKSDDW-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 266.32 | Molecular Weight (Monoisotopic): 266.1176 | AlogP: 2.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 30.18 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -1.40 | CX LogD: -1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: 0.26 |
| 1. Chen WS, Cocolas GH, Cavallito CJ, Chai KJ.. (1977) Potent reversible anticholinesterase agents. Bis- and mono-N-substituted benzoquinolinium halides., 20 (12): [PMID:592327] [10.1021/jm00222a016] |
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