| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4744735
Max Phase: Preclinical
Molecular Formula: C20H17Cl2NO2
Molecular Weight: 374.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1
Standard InChI: InChI=1S/C20H17Cl2NO2/c1-2-5-20(24)23-13-8-10-19(17(22)12-13)25-18-11-9-16(21)14-6-3-4-7-15(14)18/h3-4,6-12H,2,5H2,1H3,(H,23,24)
Standard InChI Key: JMDQFVFDWAYBOU-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: 374.27 | Molecular Weight (Monoisotopic): 373.0636 | AlogP: 6.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: -1.19 |
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):