| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716364
Max Phase: Preclinical
Molecular Formula: C30H41NO4
Molecular Weight: 479.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C30H41NO4/c1-7-9-10-11-18-35-31-27(21-12-14-22(15-13-21)28(32)33)23-19-24-25(20-26(23)34-8-2)30(5,6)17-16-29(24,3)4/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,32,33)/b31-27+
Standard InChI Key: DHQJRPBCXJYOKE-TVKQRKNISA-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: 479.66 | Molecular Weight (Monoisotopic): 479.3036 | AlogP: 7.48 | #Rotatable Bonds: 11 |
| 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: 3.99 | CX Basic pKa: 3.19 | CX LogP: 8.06 | CX LogD: 5.29 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: 0.07 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):