| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716204
Max Phase: Preclinical
Molecular Formula: C24H25F2NO6
Molecular Weight: 461.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC(C)(C)c2c1cc(C(=O)c1ccc(C(=O)O)cc1)c(OCC(F)F)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C24H25F2NO6/c1-23(2)9-10-24(3,4)18-16(23)11-15(21(19(18)27(31)32)33-12-17(25)26)20(28)13-5-7-14(8-6-13)22(29)30/h5-8,11,17H,9-10,12H2,1-4H3,(H,29,30)
Standard InChI Key: TZTZIUIOWUARPA-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 |
|---|
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: 461.46 | Molecular Weight (Monoisotopic): 461.1650 | AlogP: 5.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.74 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.09 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):