ID: ALA3633858
Chembl Id: CHEMBL3633858
PubChem CID: 122195605
Max Phase: Preclinical
Molecular Formula: C23H17BrN2O4
Molecular Weight: 385.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1)c1cc2ccccc2o1.[Br-]
Standard InChI: InChI=1S/C23H17N2O4.BrH/c26-21(23-14-19-5-1-2-6-22(19)29-23)12-9-17-4-3-13-24(15-17)16-18-7-10-20(11-8-18)25(27)28;/h1-15H,16H2;1H/q+1;/p-1/b12-9+;
Standard InChI Key: KEUONHRQCLSKLM-NBYYMMLRSA-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: 385.40 | Molecular Weight (Monoisotopic): 385.1183 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.16 | Np Likeness Score: -0.47 |
| 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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