| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266920
Max Phase: Preclinical
Molecular Formula: C28H30FN3O3
Molecular Weight: 475.56
Associated Items:
Representations
Canonical SMILES: CNc1cccc([C@H]2O[C@H](CC(=O)Nc3ccccc3F)C(=O)N(CC(C)C)c3ccccc32)c1
Standard InChI: InChI=1S/C28H30FN3O3/c1-18(2)17-32-24-14-7-4-11-21(24)27(19-9-8-10-20(15-19)30-3)35-25(28(32)34)16-26(33)31-23-13-6-5-12-22(23)29/h4-15,18,25,27,30H,16-17H2,1-3H3,(H,31,33)/t25-,27-/m1/s1
Standard InChI Key: WDBJUAOFXKQPOE-XNMGPUDCSA-N
Associated Targets(Human)
G-protein coupled bile acid receptor 1 1723 Activities
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: 475.56 | Molecular Weight (Monoisotopic): 475.2271 | AlogP: 5.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.88 | CX Basic pKa: 4.47 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -0.95 |
References
| 1. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342] |
Source
Source(1):