| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA145635
Max Phase: Preclinical
Molecular Formula: C20H19NO4
Molecular Weight: 337.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1(C(=O)c2ccccc2)CCCC1)c1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C20H19NO4/c22-18(14-6-2-1-3-7-14)20(10-4-5-11-20)21-19(23)15-8-9-16-17(12-15)25-13-24-16/h1-3,6-9,12H,4-5,10-11,13H2,(H,21,23)
Standard InChI Key: ZGDRAYWTDVWJPF-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: 337.38 | Molecular Weight (Monoisotopic): 337.1314 | AlogP: 3.34 | #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: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.44 |
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):