ID: ALA3633859
Chembl Id: CHEMBL3633859
PubChem CID: 122195607
Max Phase: Preclinical
Molecular Formula: C23H17Br2NO2
Molecular Weight: 419.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2cc(Br)ccc2o1.[Br-]
Standard InChI: InChI=1S/C23H17BrNO2.BrH/c24-20-9-11-22-19(13-20)14-23(27-22)21(26)10-8-18-7-4-12-25(16-18)15-17-5-2-1-3-6-17;/h1-14,16H,15H2;1H/q+1;/p-1/b10-8+;
Standard InChI Key: MFNBYCDWVGCUNZ-VRTOBVRTSA-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: -0.25 |
| 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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