| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718230
Max Phase: Preclinical
Molecular Formula: C28H38O4
Molecular Weight: 438.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C28H38O4/c1-7-9-16-32-25(19-10-12-20(13-11-19)26(29)30)21-17-22-23(18-24(21)31-8-2)28(5,6)15-14-27(22,3)4/h10-13,17-18,25H,7-9,14-16H2,1-6H3,(H,29,30)
Standard InChI Key: AVOHYTVITKNXRN-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: 438.61 | Molecular Weight (Monoisotopic): 438.2770 | AlogP: 7.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 7.44 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: 0.06 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):