| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983689
Max Phase: Preclinical
Molecular Formula: C26H27N3O2
Molecular Weight: 413.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1c2ccc(NC(=O)c3ccccn3)cc2C(C)(c2ccccc2)CC1(C)C
Standard InChI: InChI=1S/C26H27N3O2/c1-18(30)29-23-14-13-20(28-24(31)22-12-8-9-15-27-22)16-21(23)26(4,17-25(29,2)3)19-10-6-5-7-11-19/h5-16H,17H2,1-4H3,(H,28,31)
Standard InChI Key: YDZOMCRPHBKBDJ-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 413.52 | Molecular Weight (Monoisotopic): 413.2103 | AlogP: 5.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.49 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -0.85 |
References
| 1. (2015) TSH receptor antagonizing tetrahydroquinoline compounds, |
Source
Source(1):