| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718110
Max Phase: Preclinical
Molecular Formula: C22H25NO4
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1C)N(C)CCC2(C)C
Standard InChI: InChI=1S/C22H25NO4/c1-13-18-17(22(2,3)10-11-23(18)4)12-16(20(13)27-5)19(24)14-6-8-15(9-7-14)21(25)26/h6-9,12H,10-11H2,1-5H3,(H,25,26)
Standard InChI Key: LRGNSLYOTPKOBO-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: 367.45 | Molecular Weight (Monoisotopic): 367.1784 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 2.73 | CX LogP: 4.35 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: 0.38 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):