| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413922
Max Phase: Preclinical
Molecular Formula: C26H18O4
Molecular Weight: 394.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2oc3cccc(O)c3c2C(=O)c2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C26H18O4/c1-29-18-14-12-17(13-15-18)26-24(23-21(27)10-5-11-22(23)30-26)25(28)20-9-4-7-16-6-2-3-8-19(16)20/h2-15,27H,1H3
Standard InChI Key: RVSSZIYJHICYNQ-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Trypanosoma brucei gambiense 523 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 |
|---|
Properties
| Molecular Weight: 394.43 | Molecular Weight (Monoisotopic): 394.1205 | AlogP: 6.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.54 | CX Basic pKa: | CX LogP: 5.69 | CX LogD: 5.66 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: 0.31 |
References
| 1. Thévenin M, Thoret S, Grellier P, Dubois J.. (2013) Synthesis of polysubstituted benzofuran derivatives as novel inhibitors of parasitic growth., 21 (17): [PMID:23902828] [10.1016/j.bmc.2013.07.002] |
Source
Source(1):