| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718513
Max Phase: Preclinical
Molecular Formula: C20H19NO6
Molecular Weight: 369.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])OCCC2(C)C
Standard InChI: InChI=1S/C20H19NO6/c1-11-14(17(22)12-4-6-13(7-5-12)19(23)24)10-15-18(16(11)21(25)26)27-9-8-20(15,2)3/h4-7,10H,8-9H2,1-3H3,(H,23,24)
Standard InChI Key: FPFAOKKOOPQSOB-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 |
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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 |
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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: 369.37 | Molecular Weight (Monoisotopic): 369.1212 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.74 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 4.46 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -0.08 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):