| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790878
Max Phase: Preclinical
Molecular Formula: C24H24N2O2
Molecular Weight: 372.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(-c2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
Standard InChI: InChI=1S/C24H24N2O2/c1-24(2,3)19-14-17(11-13-22(19)27)28-18-10-12-20-21(15-18)26(4)23(25-20)16-8-6-5-7-9-16/h5-15,27H,1-4H3
Standard InChI Key: BJNXJEAIZGYIIW-UHFFFAOYSA-N
Associated Targets(Human)
Estrogen-related receptor alpha 573 Activities
Peroxisome proliferator-activated receptor gamma 15191 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: 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: 372.47 | Molecular Weight (Monoisotopic): 372.1838 | AlogP: 6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 4.99 | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.52 |
References
| 1. Shinozuka T,Ito S,Kimura T,Izumi M,Wakabayashi K. (2021) Discovery of a Novel Class of ERRα Agonists., 12 (5.0): [PMID:34055231] [10.1021/acsmedchemlett.1c00100] |
Source
Source(1):