| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4783029
Max Phase: Preclinical
Molecular Formula: C18H20ClNO3
Molecular Weight: 333.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Oc2ccc(O)c(C(C)(C)C)c2)c(Cl)c1
Standard InChI: InChI=1S/C18H20ClNO3/c1-11(21)20-12-5-8-17(15(19)9-12)23-13-6-7-16(22)14(10-13)18(2,3)4/h5-10,22H,1-4H3,(H,20,21)
Standard InChI Key: FCWZEYPYWCKTDS-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 333.82 | Molecular Weight (Monoisotopic): 333.1132 | AlogP: 5.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.32 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.79 |
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):