| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715006
Max Phase: Preclinical
Molecular Formula: C23H25NO5
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)c2ccc(C(=O)O)cc2)cc2c(c1[N+](=O)[O-])C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C23H25NO5/c1-13-16(20(25)14-6-8-15(9-7-14)21(26)27)12-17-18(19(13)24(28)29)23(4,5)11-10-22(17,2)3/h6-9,12H,10-11H2,1-5H3,(H,26,27)
Standard InChI Key: DVNBDYVYHSNHNJ-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: 395.46 | Molecular Weight (Monoisotopic): 395.1733 | AlogP: 5.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.51 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 0.10 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):