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ID: ALA4877314
Max Phase: Preclinical
Molecular Formula: C21H18O2
Molecular Weight: 302.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)C(c1ccccc1)C(c1ccccc1)O2
Standard InChI: InChI=1S/C21H18O2/c1-22-17-12-13-19-18(14-17)20(15-8-4-2-5-9-15)21(23-19)16-10-6-3-7-11-16/h2-14,20-21H,1H3
Standard InChI Key: YLEOYEHKNXPVJA-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
U-937 7138 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: Unknown | 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: 302.37 | Molecular Weight (Monoisotopic): 302.1307 | AlogP: 4.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: 0.67 |
References
| 1. Laurita T, Pappalardo I, Chiummiento L, D'Orsi R, Funicello M, Santarsiero A, Marsico M, Infantino V, Todisco S, Lupattelli P.. (2021) Synthesis of new methoxy derivatives of trans 2,3-diaryl-2,3-dihydrobenzofurans and evaluation of their anti-inflammatory activity., 49 [PMID:34280408] [10.1016/j.bmcl.2021.128264] |
Source
Source(1):