| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199057
Max Phase: Preclinical
Molecular Formula: C15H10FNO3
Molecular Weight: 271.25
Associated Items:
Representations
Canonical SMILES: C=Cc1cc2oc(-c3ccc(O)c(F)c3)nc2cc1O
Standard InChI: InChI=1S/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2
Standard InChI Key: IFNYXNZQHBMANU-UHFFFAOYSA-N
Associated Targets(Human)
Transthyretin 2847 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: 271.25 | Molecular Weight (Monoisotopic): 271.0645 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.50 | CX Basic pKa: 0.77 | CX LogP: 3.62 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.63 |
References
| 1. Cotrina EY, Santos LM, Rivas J, Blasi D, Leite JP, Liz MA, Busquets MA, Planas A, Prohens R, Gimeno A, Jiménez-Barbero J, Gales L, Llop J, Quintana J, Cardoso I, Arsequell G.. (2021) Targeting transthyretin in Alzheimer's disease: Drug discovery of small-molecule chaperones as disease-modifying drug candidates for Alzheimer's disease., 226 [PMID:34555615] [10.1016/j.ejmech.2021.113847] |
Source
Source(1):