| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4533857
Max Phase: Preclinical
Molecular Formula: C20H14F6N2O3
Molecular Weight: 444.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
Standard InChI: InChI=1S/C20H14F6N2O3/c1-30-17-7-11(6-13(9-27)18(28)29)2-5-16(17)31-10-12-3-4-14(19(21,22)23)8-15(12)20(24,25)26/h2-8H,10H2,1H3,(H2,28,29)/b13-6+
Standard InChI Key: AFDDUGFHZUJENJ-AWNIVKPZSA-N
Associated Targets(Human)
Estrogen-related receptor alpha 573 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 444.33 | Molecular Weight (Monoisotopic): 444.0909 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.81 |
References
| 1. Peng L, Zhang Z, Lei C, Li S, Zhang Z, Ren X, Chang Y, Zhang Y, Xu Y, Ding K.. (2019) Identification of New Small-Molecule Inducers of Estrogen-related Receptor α (ERRα) Degradation., 10 (5): [PMID:31097997] [10.1021/acsmedchemlett.9b00025] |
Source
Source(1):