| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3922840
Max Phase: Preclinical
Molecular Formula: C25H32N2O3
Molecular Weight: 408.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)Nc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(C)=O
Standard InChI: InChI=1S/C25H32N2O3/c1-6-7-15-30-23(29)26-20-13-14-22-21(16-20)25(5,19-11-9-8-10-12-19)17-24(3,4)27(22)18(2)28/h8-14,16H,6-7,15,17H2,1-5H3,(H,26,29)
Standard InChI Key: OFWGBZCYRKFABH-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: 408.54 | Molecular Weight (Monoisotopic): 408.2413 | AlogP: 5.88 | #Rotatable Bonds: 5 |
| 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: 13.07 | CX Basic pKa: | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -0.43 |
References
| 1. (2015) TSH receptor antagonizing tetrahydroquinoline compounds, |
Source
Source(1):