| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208263
Max Phase: Preclinical
Molecular Formula: C23H22N2O6
Molecular Weight: 422.44
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1nc(OC2CCCC2)c2cc(Oc3ccccc3)ccc2c1O
Standard InChI: InChI=1S/C23H22N2O6/c26-19(27)13-24-22(29)20-21(28)17-11-10-16(30-14-6-2-1-3-7-14)12-18(17)23(25-20)31-15-8-4-5-9-15/h1-3,6-7,10-12,15,28H,4-5,8-9,13H2,(H,24,29)(H,26,27)
Standard InChI Key: AQJXNQGVCBGGKS-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: 422.44 | Molecular Weight (Monoisotopic): 422.1478 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| 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: 2.98 | CX Basic pKa: 1.58 | CX LogP: 4.11 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -0.19 |
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):