| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA423745
Max Phase: Preclinical
Molecular Formula: C22H26FNO3
Molecular Weight: 371.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(NC(=O)c1cccc(OC)c1C)C(=O)c1ccc(F)c(C)c1
Standard InChI: InChI=1S/C22H26FNO3/c1-6-22(7-2,20(25)16-11-12-18(23)14(3)13-16)24-21(26)17-9-8-10-19(27-5)15(17)4/h8-13H,6-7H2,1-5H3,(H,24,26)
Standard InChI Key: HWGCCDJTUKJUCP-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Associated Targets(non-human)
Ecdysone receptor 281 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 371.45 | Molecular Weight (Monoisotopic): 371.1897 | AlogP: 4.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.94 |
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):