| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204267
Max Phase: Preclinical
Molecular Formula: C24H24N2O6
Molecular Weight: 436.46
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1nc(OC2CCCCC2)c2cc(Oc3ccccc3)ccc2c1O
Standard InChI: InChI=1S/C24H24N2O6/c27-20(28)14-25-23(30)21-22(29)18-12-11-17(31-15-7-3-1-4-8-15)13-19(18)24(26-21)32-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,29H,2,5-6,9-10,14H2,(H,25,30)(H,27,28)
Standard InChI Key: QNCIWBQJGORIOE-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: 436.46 | Molecular Weight (Monoisotopic): 436.1634 | AlogP: 4.26 | #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: 4.56 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.51 | 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):