| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717945
Max Phase: Preclinical
Molecular Formula: C30H32F2N2O3
Molecular Weight: 506.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1/C(=N/Nc1cc(F)ccc1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C30H32F2N2O3/c1-6-37-26-17-23-22(29(2,3)13-14-30(23,4)5)16-21(26)27(18-7-9-19(10-8-18)28(35)36)34-33-25-15-20(31)11-12-24(25)32/h7-12,15-17,33H,6,13-14H2,1-5H3,(H,35,36)/b34-27+
Standard InChI Key: FIQZCBMVKDIQIM-DNGXXSEMSA-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: 506.59 | Molecular Weight (Monoisotopic): 506.2381 | AlogP: 7.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.92 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 3.56 | CX LogP: 7.72 | CX LogD: 5.10 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.61 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):