| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385910
Max Phase: Preclinical
Molecular Formula: C24H28N2O5
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCCCc2ccccc2)c(OC)c1
Standard InChI: InChI=1S/C24H28N2O5/c1-4-30-23(27)21-16(2)25-24(28)26-22(21)18-12-13-19(20(15-18)29-3)31-14-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-13,15,22H,4,8,11,14H2,1-3H3,(H2,25,26,28)
Standard InChI Key: SLTUDWRZOIMYHS-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: 424.50 | Molecular Weight (Monoisotopic): 424.1998 | AlogP: 3.90 | #Rotatable Bonds: 9 |
| 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: 12.59 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.66 |
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):