| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3716703
Max Phase: Preclinical
Molecular Formula: C21H22O5
Molecular Weight: 354.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCO2
Standard InChI: InChI=1S/C21H22O5/c1-4-25-17-12-18-16(21(2,3)9-10-26-18)11-15(17)19(22)13-5-7-14(8-6-13)20(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24)
Standard InChI Key: NYAJIFUXDUYLRS-UHFFFAOYSA-N
Associated Targets(Human)
Hepatocyte nuclear factor 4-alpha 301 Activities
Retinoid X receptor alpha 3637 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hepatocyte nuclear factor 4-alpha 46 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: Small molecule | 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: 354.40 | Molecular Weight (Monoisotopic): 354.1467 | AlogP: 4.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: 0.13 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):