| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170853
Max Phase: Preclinical
Molecular Formula: C17H14O3
Molecular Weight: 266.30
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/C=C/c1ccco1)/C=C/C=C/c1ccco1
Standard InChI: InChI=1S/C17H14O3/c18-15(7-1-3-9-16-11-5-13-19-16)8-2-4-10-17-12-6-14-20-17/h1-14H/b7-1+,8-2+,9-3+,10-4+
Standard InChI Key: JHGFEQGWJVCBOX-BWZMWZRISA-N
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 Activities
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: 266.30 | Molecular Weight (Monoisotopic): 266.0943 | AlogP: 4.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 43.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: 0.05 |
References
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2022) Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease., 58 [PMID:35189560] [10.1016/j.bmc.2021.116577] |
Source
Source(1):