| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273628
Max Phase: Preclinical
Molecular Formula: C23H16F6N2O2
Molecular Weight: 466.38
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOc2nccc(-c3ccccc3)c2C1
Standard InChI: InChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-15(11-17(12-16)23(27,28)29)21(32)31-8-9-33-20-19(13-31)18(6-7-30-20)14-4-2-1-3-5-14/h1-7,10-12H,8-9,13H2
Standard InChI Key: ZXPPACUREWWIJX-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: 466.38 | Molecular Weight (Monoisotopic): 466.1116 | AlogP: 5.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.80 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -1.04 |
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):