| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718438
Max Phase: Preclinical
Molecular Formula: C28H30N2O2
Molecular Weight: 426.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2cc(/C(=N\Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21
Standard InChI: InChI=1S/C28H30N2O2/c1-27(2)16-17-28(3,4)24-18-21(14-15-23(24)27)25(30-29-22-8-6-5-7-9-22)19-10-12-20(13-11-19)26(31)32/h5-15,18,29H,16-17H2,1-4H3,(H,31,32)/b30-25-
Standard InChI Key: OHCIQZINRHEJEM-JVCXMKTPSA-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: 426.56 | Molecular Weight (Monoisotopic): 426.2307 | AlogP: 6.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.69 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 5.47 | CX LogP: 6.18 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.13 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):