| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA142508
Max Phase: Preclinical
Molecular Formula: C22H27NO4
Molecular Weight: 369.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CC)(NC(=O)c1cccc(OC)c1C)C(=O)c1ccccc1OC
Standard InChI: InChI=1S/C22H27NO4/c1-6-22(7-2,20(24)17-11-8-9-13-19(17)27-5)23-21(25)16-12-10-14-18(26-4)15(16)3/h8-14H,6-7H2,1-5H3,(H,23,25)
Standard InChI Key: NBAQLBFCCBZCFK-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: 369.46 | Molecular Weight (Monoisotopic): 369.1940 | AlogP: 4.18 | #Rotatable Bonds: 8 |
| 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: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.42 |
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):