| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267199
Max Phase: Preclinical
Molecular Formula: C20H17Cl2N5O3
Molecular Weight: 446.29
Associated Items:
Representations
Canonical SMILES: CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-c2nn(C)c(=O)[nH]c2=O)cc1Cl
Standard InChI: InChI=1S/C20H17Cl2N5O3/c1-10(2)27-15-6-7-26(14(15)4-5-16(27)28)18-12(21)8-11(9-13(18)22)17-19(29)23-20(30)25(3)24-17/h4-10H,1-3H3,(H,23,29,30)
Standard InChI Key: UWCDKSRVNKDYSW-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: 446.29 | Molecular Weight (Monoisotopic): 445.0708 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.93 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.06 |
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):