| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715067
Max Phase: Preclinical
Molecular Formula: C29H39NO4
Molecular Weight: 465.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1/C(=N/OCCC(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C29H39NO4/c1-8-33-25-18-24-23(28(4,5)14-15-29(24,6)7)17-22(25)26(30-34-16-13-19(2)3)20-9-11-21(12-10-20)27(31)32/h9-12,17-19H,8,13-16H2,1-7H3,(H,31,32)/b30-26+
Standard InChI Key: YDBKFMXGRBZHFV-URGPHPNLSA-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 |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 465.63 | Molecular Weight (Monoisotopic): 465.2879 | AlogP: 6.95 | #Rotatable Bonds: 9 |
| Polar Surface Area: 68.12 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 3.17 | CX LogP: 7.46 | CX LogD: 4.69 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.25 | Np Likeness Score: 0.02 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):