| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413939
Max Phase: Preclinical
Molecular Formula: C22H15NO6
Molecular Weight: 389.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3c(OC(=O)c4ccc([N+](=O)[O-])cc4)cccc3o2)cc1
Standard InChI: InChI=1S/C22H15NO6/c1-27-17-11-7-14(8-12-17)21-13-18-19(28-21)3-2-4-20(18)29-22(24)15-5-9-16(10-6-15)23(25)26/h2-13H,1H3
Standard InChI Key: WUFDTMFQBIRMSA-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: 389.36 | Molecular Weight (Monoisotopic): 389.0899 | AlogP: 5.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -0.39 |
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):