| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276896
Max Phase: Preclinical
Molecular Formula: C21H16O2S
Molecular Weight: 332.42
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(-c3ccc(CO)cc3)s2)Cc2ccccc21
Standard InChI: InChI=1S/C21H16O2S/c22-13-14-5-7-15(8-6-14)20-10-9-18(24-20)12-17-11-16-3-1-2-4-19(16)21(17)23/h1-10,12,22H,11,13H2/b17-12+
Standard InChI Key: LWEBLWPFYINVNF-SFQUDFHCSA-N
Associated Targets(Human)
Alpha-synuclein 10960 Activities
Amyloid-beta A4 protein 8510 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
RAW264.7 28094 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: | 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: 332.42 | Molecular Weight (Monoisotopic): 332.0871 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -0.47 |
References
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
Source
Source(1):