| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281274
Max Phase: Preclinical
Molecular Formula: C28H28N2O4
Molecular Weight: 456.54
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
Standard InChI: InChI=1S/C28H28N2O4/c1-28(2,3)22-10-7-19(8-11-22)26(31)29-23-12-9-18-13-14-30(24(18)16-23)17-21-6-5-20(27(32)33)15-25(21)34-4/h5-16H,17H2,1-4H3,(H,29,31)(H,32,33)
Standard InChI Key: BIOWHXBDXVYCER-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Bile acid receptor FXR 6228 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: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 456.54 | Molecular Weight (Monoisotopic): 456.2049 | AlogP: 5.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.56 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.96 | CX Basic pKa: | CX LogP: 6.16 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.16 |
References
| 1. Fang Y, Hegazy L, Finck BN, Elgendy B.. (2021) Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor., 64 (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017] |
Source
Source(1):