ID: ALA3633864
Chembl Id: CHEMBL3633864
PubChem CID: 122195617
Max Phase: Preclinical
Molecular Formula: C24H20BrNO3
Molecular Weight: 370.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccccc4)c3)oc12.[Br-]
Standard InChI: InChI=1S/C24H20NO3.BrH/c1-27-22-11-5-10-20-15-23(28-24(20)22)21(26)13-12-19-9-6-14-25(17-19)16-18-7-3-2-4-8-18;/h2-15,17H,16H2,1H3;1H/q+1;/p-1/b13-12+;
Standard InChI Key: GPYLJIYTOLUHGR-UEIGIMKUSA-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: 370.43 | Molecular Weight (Monoisotopic): 370.1438 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.38 | CX LogD: 0.38 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: -0.07 |
| 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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