| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413923
Max Phase: Preclinical
Molecular Formula: C28H22O5
Molecular Weight: 438.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2ccccc2c1C(=O)c1c(-c2ccc(OC)cc2)oc2cccc(O)c12
Standard InChI: InChI=1S/C28H22O5/c1-3-32-22-16-13-17-7-4-5-8-20(17)24(22)27(30)26-25-21(29)9-6-10-23(25)33-28(26)18-11-14-19(31-2)15-12-18/h4-16,29H,3H2,1-2H3
Standard InChI Key: XBKUEPWOBCKPTR-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Trypanosoma brucei gambiense 523 Activities
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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: 438.48 | Molecular Weight (Monoisotopic): 438.1467 | AlogP: 6.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.54 | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.86 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 0.19 |
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):