| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578651
Max Phase: Preclinical
Molecular Formula: C23H20F6N2O4
Molecular Weight: 502.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1
Standard InChI: InChI=1S/C23H20F6N2O4/c1-33-8-7-31-21(32)16(12-30)9-14-3-6-19(20(10-14)34-2)35-13-15-4-5-17(22(24,25)26)11-18(15)23(27,28)29/h3-6,9-11H,7-8,13H2,1-2H3,(H,31,32)/b16-9+
Standard InChI Key: QTLCJIYXXVIWFF-CXUHLZMHSA-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: 502.41 | Molecular Weight (Monoisotopic): 502.1327 | AlogP: 4.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.80 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.09 |
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):