| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3718987
Max Phase: Preclinical
Molecular Formula: C30H35NO4S
Molecular Weight: 505.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2c(C)c(Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
Standard InChI: InChI=1S/C30H35NO4S/c1-19-7-13-24(14-8-19)36(34,35)31-27-20(2)23(17-21-9-11-22(12-10-21)28(32)33)18-25-26(27)30(5,6)16-15-29(25,3)4/h7-14,18,31H,15-17H2,1-6H3,(H,32,33)
Standard InChI Key: WTZIWMGFWYHIQE-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: 505.68 | Molecular Weight (Monoisotopic): 505.2287 | AlogP: 6.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.19 | CX Basic pKa: | CX LogP: 7.86 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -0.25 |
References
| 1. (2005) Hepatocyte nuclear factor 4alpha modulator compounds, |
Source
Source(1):