| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA145328
Max Phase: Preclinical
Molecular Formula: C22H27NO3
Molecular Weight: 353.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(NC(=O)c1cccc(OC)c1C)C(=O)c1cccc(C)c1
Standard InChI: InChI=1S/C22H27NO3/c1-6-22(7-2,20(24)17-11-8-10-15(3)14-17)23-21(25)18-12-9-13-19(26-5)16(18)4/h8-14H,6-7H2,1-5H3,(H,23,25)
Standard InChI Key: BKTFHFXYKLNTOC-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 |
|---|
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: 353.46 | Molecular Weight (Monoisotopic): 353.1991 | AlogP: 4.48 | #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: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.66 |
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):