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ID: ALA3719031
Max Phase: Preclinical
Molecular Formula: C20H21NO3
Molecular Weight: 323.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
Standard InChI: InChI=1S/C20H21NO3/c1-23-20(22)14-10-8-13(9-11-14)18-16-6-4-12-24-19(16)15-5-2-3-7-17(15)21-18/h2-3,5,7-11,16,18-19,21H,4,6,12H2,1H3/t16-,18+,19+/m0/s1
Standard InChI Key: WKKRFOSWBZQPAM-QXAKKESOSA-N
Associated Targets(Human)
Hepatocyte nuclear factor 4-alpha 301 Activities
Associated Targets(non-human)
Hepatocyte nuclear factor 4-alpha 46 Activities
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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: 323.39 | Molecular Weight (Monoisotopic): 323.1521 | AlogP: 4.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.71 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.03 |
References
| 1. (2005) Substituted tetrahydroquinolines, phenylacetic acids and benzoic acids as hepatocyte nuclear factor 4 (hnf-4 ) modulator compounds, |
Source
Source(1):