ID: ALA3633525
Chembl Id: CHEMBL3633525
PubChem CID: 122195340
Max Phase: Preclinical
Molecular Formula: C23H17Br2NO2
Molecular Weight: 419.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2ccccc2o1.[Br-]
Standard InChI: InChI=1S/C23H17BrNO2.BrH/c24-20-9-3-1-8-19(20)16-25-13-5-6-17(15-25)11-12-21(26)23-14-18-7-2-4-10-22(18)27-23;/h1-15H,16H2;1H/q+1;/p-1/b12-11+;
Standard InChI Key: WFAOTIJBXVKSOI-CALJPSDSSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 419.30 | Molecular Weight (Monoisotopic): 418.0437 | AlogP: 5.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.30 | CX LogD: 1.30 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.25 | Np Likeness Score: -0.21 |
| 1. Mostofi M, Mohammadi Ziarani G, Mahdavi M, Moradi A, Nadri H, Emami S, Alinezhad H, Foroumadi A, Shafiee A.. (2015) Synthesis and structure-activity relationship study of benzofuran-based chalconoids bearing benzylpyridinium moiety as potent acetylcholinesterase inhibitors., 103 [PMID:26363872] [10.1016/j.ejmech.2015.08.061] |
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