| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3716417
Max Phase: Preclinical
Molecular Formula: C30H34FNO2
Molecular Weight: 459.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C(NCc1cccc(F)c1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C30H34FNO2/c1-19-15-25-26(30(4,5)14-13-29(25,2)3)17-24(19)27(21-9-11-22(12-10-21)28(33)34)32-18-20-7-6-8-23(31)16-20/h6-12,15-17,27,32H,13-14,18H2,1-5H3,(H,33,34)
Standard InChI Key: AZSVJTKGFSDXKF-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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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: 459.61 | Molecular Weight (Monoisotopic): 459.2574 | AlogP: 7.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.81 | CX Basic pKa: 7.80 | CX LogP: 5.52 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.53 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):