| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2435496
Max Phase: Preclinical
Molecular Formula: C21H21NO5
Molecular Weight: 367.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cc3cc(/C=C/C(=O)O)cc(OC)c3o2)ccc1N(C)C
Standard InChI: InChI=1S/C21H21NO5/c1-22(2)16-7-6-14(11-18(16)25-3)17-12-15-9-13(5-8-20(23)24)10-19(26-4)21(15)27-17/h5-12H,1-4H3,(H,23,24)/b8-5+
Standard InChI Key: VESQXHICSJQYCG-VMPITWQZSA-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 |
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Properties
| Molecular Weight: 367.40 | Molecular Weight (Monoisotopic): 367.1420 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.14 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 2.84 | CX LogP: 3.34 | CX LogD: 0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 0.27 |
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):