ID: ALA3633861
Chembl Id: CHEMBL3633861
PubChem CID: 122195611
Max Phase: Preclinical
Molecular Formula: C23H16Br3NO2
Molecular Weight: 498.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc[n+](Cc2ccc(Br)cc2)c1)c1cc2cc(Br)ccc2o1.[Br-]
Standard InChI: InChI=1S/C23H16Br2NO2.BrH/c24-19-6-3-17(4-7-19)15-26-11-1-2-16(14-26)5-9-21(27)23-13-18-12-20(25)8-10-22(18)28-23;/h1-14H,15H2;1H/q+1;/p-1/b9-5+;
Standard InChI Key: JEJPLWDPJJRILG-SZKNIZGXSA-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: 498.19 | Molecular Weight (Monoisotopic): 495.9542 | AlogP: 6.19 | #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: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: -0.26 |
| 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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