| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2435528
Max Phase: Preclinical
Molecular Formula: C18H14O6
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc3cc(/C=C/C(=O)O)cc(O)c3o2)ccc1O
Standard InChI: InChI=1S/C18H14O6/c1-23-16-8-11(3-4-13(16)19)15-9-12-6-10(2-5-17(21)22)7-14(20)18(12)24-15/h2-9,19-20H,1H3,(H,21,22)/b5-2+
Standard InChI Key: YTUCCJMIJGDJEV-GORDUTHDSA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 326.30 | Molecular Weight (Monoisotopic): 326.0790 | AlogP: 3.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.13 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: -0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: 1.01 |
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):