| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718949
Max Phase: Preclinical
Molecular Formula: C31H33F3O3S
Molecular Weight: 542.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C(OCc1ccc(SC(F)(F)F)cc1)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C31H33F3O3S/c1-19-16-25-26(30(4,5)15-14-29(25,2)3)17-24(19)27(21-8-10-22(11-9-21)28(35)36)37-18-20-6-12-23(13-7-20)38-31(32,33)34/h6-13,16-17,27H,14-15,18H2,1-5H3,(H,35,36)
Standard InChI Key: KSBADTDMSYIHGK-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: 542.66 | Molecular Weight (Monoisotopic): 542.2103 | AlogP: 8.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 10.12 | CX LogD: 7.00 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -0.28 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):