| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413947
Max Phase: Preclinical
Molecular Formula: C22H16O4
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Oc2cccc3oc(-c4ccccc4)cc23)cc1
Standard InChI: InChI=1S/C22H16O4/c1-24-17-12-10-16(11-13-17)22(23)26-20-9-5-8-19-18(20)14-21(25-19)15-6-3-2-4-7-15/h2-14H,1H3
Standard InChI Key: ZDEDGJHKOQEMLX-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 |
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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: 344.37 | Molecular Weight (Monoisotopic): 344.1049 | AlogP: 5.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -0.04 |
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):