| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2385916
Max Phase: Preclinical
Molecular Formula: C28H28N2O5
Molecular Weight: 472.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C28H28N2O5/c1-19-25(27(31)34-16-15-20-9-5-3-6-10-20)26(30-28(32)29-19)22-13-14-23(24(17-22)33-2)35-18-21-11-7-4-8-12-21/h3-14,17,26H,15-16,18H2,1-2H3,(H2,29,30,32)
Standard InChI Key: IPNCGVLLVXNTHW-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: 472.54 | Molecular Weight (Monoisotopic): 472.1998 | AlogP: 4.69 | #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: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -0.56 |
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):