| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276894
Max Phase: Preclinical
Molecular Formula: C26H16F7N3O2
Molecular Weight: 535.42
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1-c1ccncc1CN1C(c2ccco2)=NOC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C26H16F7N3O2/c27-21-5-2-1-4-20(21)19-7-8-34-13-16(19)14-36-23(22-6-3-9-37-22)35-38-24(36)15-10-17(25(28,29)30)12-18(11-15)26(31,32)33/h1-13,24H,14H2
Standard InChI Key: REYRFODIOMJIFC-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: 535.42 | Molecular Weight (Monoisotopic): 535.1131 | AlogP: 7.41 | #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: 6.80 | CX LogD: 6.80 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.25 | 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):