| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276406
Max Phase: Preclinical
Molecular Formula: C17H13NO3
Molecular Weight: 279.30
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)/C=C/c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C17H13NO3/c19-17(11-9-14-5-2-1-3-6-14)12-10-15-7-4-8-16(13-15)18(20)21/h1-13H/b11-9+,12-10+
Standard InChI Key: JFHFOSZIVUMHSZ-WGDLNXRISA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Trypanosoma brucei 78846 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: | 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: 279.30 | Molecular Weight (Monoisotopic): 279.0895 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.21 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: -0.49 |
References
| 1. Francisco KR, Monti L, Yang W, Park H, Liu LJ, Watkins K, Amarasinghe DK, Nalli M, Roberto Polaquini C, Regasini LO, Eduardo Miller Crotti A, Silvestri R, Guidi Magalhães L, Caffrey CR.. (2023) Structure-activity relationship of dibenzylideneacetone analogs against the neglected disease pathogen, Trypanosoma brucei., 81 [PMID:36608774] [10.1016/j.bmcl.2023.129123] |
Source
Source(1):