| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3719130
Max Phase: Preclinical
Molecular Formula: C24H25F3O4
Molecular Weight: 434.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc(C(=O)O)cc3)c(OCC(F)(F)F)cc21
Standard InChI: InChI=1S/C24H25F3O4/c1-22(2)9-10-23(3,4)18-12-19(31-13-24(25,26)27)16(11-17(18)22)20(28)14-5-7-15(8-6-14)21(29)30/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,30)
Standard InChI Key: HCCZOIXYYAJXSJ-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: 434.45 | Molecular Weight (Monoisotopic): 434.1705 | AlogP: 5.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 6.51 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.25 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):