| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA145688
Max Phase: Preclinical
Molecular Formula: C18H17NO4
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(NC(=O)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
Standard InChI: InChI=1S/C18H17NO4/c1-18(2,16(20)12-6-4-3-5-7-12)19-17(21)13-8-9-14-15(10-13)23-11-22-14/h3-10H,11H2,1-2H3,(H,19,21)
Standard InChI Key: UCJSBDGOKLAGGJ-UHFFFAOYSA-N
Associated Targets(non-human)
Ecdysone receptor 281 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: 311.34 | Molecular Weight (Monoisotopic): 311.1158 | AlogP: 2.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -0.60 |
References
| 1. Tice CM, Hormann RE, Thompson CS, Friz JL, Cavanaugh CK, Michelotti EL, Garcia J, Nicolas E, Albericio F.. (2003) Synthesis and SAR of alpha-acylaminoketone ligands for control of gene expression., 13 (3): [PMID:12565954] [10.1016/s0960-894x(02)00980-0] |
Source
Source(1):