| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413934
Max Phase: Preclinical
Molecular Formula: C23H18O5
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Oc2cccc3oc(-c4ccc(OC)cc4)cc23)cc1
Standard InChI: InChI=1S/C23H18O5/c1-25-17-10-6-15(7-11-17)22-14-19-20(27-22)4-3-5-21(19)28-23(24)16-8-12-18(26-2)13-9-16/h3-14H,1-2H3
Standard InChI Key: FBTFFUQPWZHJGE-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: 374.39 | Molecular Weight (Monoisotopic): 374.1154 | AlogP: 5.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: 0.01 |
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):