| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718791
Max Phase: Preclinical
Molecular Formula: C20H21NO3
Molecular Weight: 323.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
Standard InChI: InChI=1S/C20H21NO3/c22-18(23)12-13-7-9-14(10-8-13)19-16-5-3-11-24-20(16)15-4-1-2-6-17(15)21-19/h1-2,4,6-10,16,19-21H,3,5,11-12H2,(H,22,23)/t16-,19+,20+/m0/s1
Standard InChI Key: CGEYRFXCMKOAJZ-PWIZWCRZSA-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: 3.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 2.65 | CX LogP: 2.90 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: 0.07 |
References
| 1. (2005) Substituted tetrahydroquinolines, phenylacetic acids and benzoic acids as hepatocyte nuclear factor 4 (hnf-4 ) modulator compounds, |
Source
Source(1):