| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270025
Max Phase: Preclinical
Molecular Formula: C23H22F3N3S
Molecular Weight: 429.51
Associated Items:
Representations
Canonical SMILES: CC(C)n1ncc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)cc21
Standard InChI: InChI=1S/C23H22F3N3S/c1-15(2)29-22-10-21(17-7-8-30-14-17)18(9-19(22)13-28-29)12-27-11-16-3-5-20(6-4-16)23(24,25)26/h3-10,13-15,27H,11-12H2,1-2H3
Standard InChI Key: AVQIRVHYLSBTCP-UHFFFAOYSA-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: 429.51 | Molecular Weight (Monoisotopic): 429.1487 | AlogP: 6.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 29.85 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.68 | CX LogP: 5.78 | CX LogD: 4.48 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -1.77 |
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):