| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413951
Max Phase: Preclinical
Molecular Formula: C21H13NO5
Molecular Weight: 359.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1cccc2oc(-c3ccccc3)cc12)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C21H13NO5/c23-21(15-9-11-16(12-10-15)22(24)25)27-19-8-4-7-18-17(19)13-20(26-18)14-5-2-1-3-6-14/h1-13H
Standard InChI Key: QWIWQLQHKGNURM-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: 359.34 | Molecular Weight (Monoisotopic): 359.0794 | AlogP: 5.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.22 | Np Likeness Score: -0.40 |
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):