| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3819497
Max Phase: Preclinical
Molecular Formula: C13H13NO3
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(CNc2ccccc2O)cc1O
Standard InChI: InChI=1S/C13H13NO3/c15-11-4-2-1-3-10(11)14-8-9-5-6-12(16)13(17)7-9/h1-7,14-17H,8H2
Standard InChI Key: LOHRFRUBQCIPJE-UHFFFAOYSA-N
Associated Targets(Human)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
Associated Targets(non-human)
Tetrahymena thermophila (42 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: 231.25 | Molecular Weight (Monoisotopic): 231.0895 | AlogP: 2.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 4.40 | CX LogP: 2.26 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: -0.25 |
References
| 1. Martínez A, Alcendor R, Rahman T, Podgorny M, Sanogo I, McCurdy R.. (2016) Ionophoric polyphenols selectively bind Cu(2+), display potent antioxidant and anti-amyloidogenic properties, and are non-toxic toward Tetrahymena thermophila., 24 (16): [PMID:27316544] [10.1016/j.bmc.2016.06.012] |
Source
Source(1):