| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268028
Max Phase: Preclinical
Molecular Formula: C26H15ClF7N3O2
Molecular Weight: 569.86
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl
Standard InChI: InChI=1S/C26H15ClF7N3O2/c27-22-18(10-15(25(29,30)31)11-19(22)26(32,33)34)24-37(23(36-39-24)21-6-3-9-38-21)13-14-12-35-8-7-16(14)17-4-1-2-5-20(17)28/h1-12,24H,13H2
Standard InChI Key: HTWCKPPVKMELQG-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: 569.86 | Molecular Weight (Monoisotopic): 569.0741 | AlogP: 8.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.27 | CX LogP: 7.40 | CX LogD: 7.40 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.93 |
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):