| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176496
Max Phase: Preclinical
Molecular Formula: C26H22N2O6
Molecular Weight: 458.47
Associated Items:
Representations
Canonical SMILES: COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3cccc(Cc4ccccc4)c3)cc12
Standard InChI: InChI=1S/C26H22N2O6/c1-33-26-21-14-19(10-11-20(21)24(31)23(28-26)25(32)27-15-22(29)30)34-18-9-5-8-17(13-18)12-16-6-3-2-4-7-16/h2-11,13-14,31H,12,15H2,1H3,(H,27,32)(H,29,30)
Standard InChI Key: UNGLVZNDSNDZBF-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid hormone receptor beta-1 7926 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: 458.47 | Molecular Weight (Monoisotopic): 458.1478 | AlogP: 4.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.98 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 1.65 | CX LogP: 4.84 | CX LogD: 1.51 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.31 |
References
| 1. Li Q, Yao B, Zhao S, Lu Z, Zhang Y, Xiang Q, Wu X, Yu H, Zhang C, Li J, Zhuang X, Wu D, Li Y, Xu Y.. (2022) Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor β Agonist., 65 (10.0): [PMID:35507418] [10.1021/acs.jmedchem.2c00144] |
Source
Source(1):