| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3979710
Max Phase: Preclinical
Molecular Formula: C26H24ClFN2O3
Molecular Weight: 466.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)OCc3ccc(F)c(Cl)c3)ccc21
Standard InChI: InChI=1S/C26H24ClFN2O3/c1-17(31)30-13-12-26(2,19-6-4-3-5-7-19)21-15-20(9-11-24(21)30)29-25(32)33-16-18-8-10-23(28)22(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,29,32)
Standard InChI Key: IRWJUAWYXLTKDV-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
Associated Targets(non-human)
Thyrotropin subunit beta 3 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 466.94 | Molecular Weight (Monoisotopic): 466.1459 | AlogP: 6.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.06 | CX Basic pKa: | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.03 |
References
| 1. (2015) TSH receptor antagonizing tetrahydroquinoline compounds, |
Source
Source(1):