| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385909
Max Phase: Preclinical
Molecular Formula: C23H26N2O5
Molecular Weight: 410.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCCc2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C23H26N2O5/c1-4-29-22(26)20-15(2)24-23(27)25-21(20)17-10-11-18(19(14-17)28-3)30-13-12-16-8-6-5-7-9-16/h5-11,14,21H,4,12-13H2,1-3H3,(H2,24,25,27)
Standard InChI Key: PNCCOBRIMHWZEW-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-alpha 562 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: 410.47 | Molecular Weight (Monoisotopic): 410.1842 | AlogP: 3.51 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.57 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.65 |
References
| 1. Dubernet M, Duguet N, Colliandre L, Berini C, Helleboid S, Bourotte M, Daillet M, Maingot L, Daix S, Delhomel JF, Morin-Allory L, Routier S, Walczak R.. (2013) Identification of New Nonsteroidal RORα Ligands; Related Structure-Activity Relationships and Docking Studies., 4 (6): [PMID:24900700] [10.1021/ml300471d] |
Source
Source(1):