| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289359
Max Phase: Preclinical
Molecular Formula: C17H14O6
Molecular Weight: 314.29
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(/C=C2\Oc3cc(O)cc(O)c3C2=O)c1
Standard InChI: InChI=1S/C17H14O6/c1-21-11-3-4-13(22-2)9(5-11)6-15-17(20)16-12(19)7-10(18)8-14(16)23-15/h3-8,18-19H,1-2H3/b15-6-
Standard InChI Key: OLGSSPCIXPCUIU-UUASQNMZSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Leishmania major 2877 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 |
|---|
Properties
| Molecular Weight: 314.29 | Molecular Weight (Monoisotopic): 314.0790 | AlogP: 2.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: 0.39 |
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):