| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3891546
Max Phase: Preclinical
Molecular Formula: C21H24N2O2
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1c2ccc(C(N)=O)cc2C(C)(c2ccccc2)CC1(C)C
Standard InChI: InChI=1S/C21H24N2O2/c1-14(24)23-18-11-10-15(19(22)25)12-17(18)21(4,13-20(23,2)3)16-8-6-5-7-9-16/h5-12H,13H2,1-4H3,(H2,22,25)
Standard InChI Key: NWOPZZXYRMPIBH-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
Associated Targets(non-human)
Thyrotropin subunit beta 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 336.44 | Molecular Weight (Monoisotopic): 336.1838 | AlogP: 3.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -0.22 |
References
| 1. (2015) TSH receptor antagonizing tetrahydroquinoline compounds, |
Source
Source(1):