| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5274251
Max Phase: Preclinical
Molecular Formula: C19H12Cl2N6O3
Molecular Weight: 443.25
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
Standard InChI: InChI=1S/C19H12Cl2N6O3/c1-2-25-15-5-6-26(14(15)3-4-16(25)28)17-11(20)7-10(8-12(17)21)27-19(30)23-18(29)13(9-22)24-27/h3-8H,2H2,1H3,(H,23,29,30)
Standard InChI Key: XXJJSELFZGUOJT-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: 443.25 | Molecular Weight (Monoisotopic): 442.0348 | AlogP: 2.22 | #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: 3.14 | CX LogD: 1.59 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.51 |
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):