| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201165
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=C/c2c(C)c3ccc(O)cc3n(C)c2=O)cc(C)c1O
Standard InChI: InChI=1S/C21H21NO3/c1-12-9-15(10-13(2)20(12)24)5-7-18-14(3)17-8-6-16(23)11-19(17)22(4)21(18)25/h5-11,23-24H,1-4H3/b7-5+
Standard InChI Key: JBPYFARPOKAQHI-FNORWQNLSA-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: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 4.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: 0.39 |
References
| 1. Reum Han A, Hee Jeon E, Woo Kim K, Ki Lee S, Ohn CY, Jean Park S, Sook Kang N, Koo TS, Bum Hong K, Choi S.. (2022) Synthesis and biological evaluation of quinolone derivatives as transthyretin amyloidogenesis inhibitors and fluorescence sensors., 53 [PMID:34890995] [10.1016/j.bmc.2021.116550] |
Source
Source(1):