| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2435531
Max Phase: Preclinical
Molecular Formula: C20H19NO5
Molecular Weight: 353.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc3cc(/C=C/C(=O)O)cc(O)c3o2)ccc1N(C)C
Standard InChI: InChI=1S/C20H19NO5/c1-21(2)15-6-5-13(10-18(15)25-3)17-11-14-8-12(4-7-19(23)24)9-16(22)20(14)26-17/h4-11,22H,1-3H3,(H,23,24)/b7-4+
Standard InChI Key: GGUDELIGBWVBQV-QPJJXVBHSA-N
Associated Targets(Human)
Amyloid-beta A4 protein 8510 Activities
Associated Targets(non-human)
HT-22 3261 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 353.37 | Molecular Weight (Monoisotopic): 353.1263 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.14 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 2.83 | CX LogP: 3.18 | CX LogD: -0.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: 0.50 |
References
| 1. Lee YS, Kim HY, Youn HM, Seo JH, Kim Y, Shin KJ.. (2013) 2-Phenylbenzofuran derivatives alleviate mitochondrial damage via the inhibition of β-amyloid aggregation., 23 (21): [PMID:24076170] [10.1016/j.bmcl.2013.08.087] |
Source
Source(1):