| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717489
Max Phase: Preclinical
Molecular Formula: C30H33FO3
Molecular Weight: 460.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C(OCc1ccccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C30H33FO3/c1-19-16-24-25(30(4,5)15-14-29(24,2)3)17-23(19)27(20-10-12-21(13-11-20)28(32)33)34-18-22-8-6-7-9-26(22)31/h6-13,16-17,27H,14-15,18H2,1-5H3,(H,32,33)
Standard InChI Key: UCAUDVYVWVKLSE-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: 460.59 | Molecular Weight (Monoisotopic): 460.2414 | AlogP: 7.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 8.30 | CX LogD: 5.18 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.27 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):