| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281151
Max Phase: Preclinical
Molecular Formula: C20H12Cl2N6O3
Molecular Weight: 455.26
Associated Items:
Representations
Canonical SMILES: N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CC3)c(Cl)c2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C20H12Cl2N6O3/c21-12-7-11(28-20(31)24-19(30)14(9-23)25-28)8-13(22)18(12)26-6-5-16-15(26)3-4-17(29)27(16)10-1-2-10/h3-8,10H,1-2H2,(H,24,30,31)
Standard InChI Key: CCWILAXPRUPYRA-UHFFFAOYSA-N
Associated Targets(Human)
THRA Tclin Thyroid hormone receptor alpha (894 Activities)
THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 455.26 | Molecular Weight (Monoisotopic): 454.0348 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.47 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.65 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 1.70 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.35 |
References
| 1. Hu L, Gu Y, Liang J, Ning M, Yang J, Zhang Y, Qu H, Yang Y, Leng Y, Zhou B.. (2023) Discovery of Highly Potent and Selective Thyroid Hormone Receptor β Agonists for the Treatment of Nonalcoholic Steatohepatitis., 66 (5): [PMID:36799411] [10.1021/acs.jmedchem.2c01669] |
Source
Source(1):