| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435941
Max Phase: Preclinical
Molecular Formula: C26H18F6N2O2
Molecular Weight: 504.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccoc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
Standard InChI: InChI=1S/C26H18F6N2O2/c27-25(28,29)21-10-17(11-22(12-21)26(30,31)32)14-34(24(35)19-7-9-36-16-19)15-20-13-33-8-6-23(20)18-4-2-1-3-5-18/h1-13,16H,14-15H2
Standard InChI Key: SLOSVKRTXJAAJS-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: Small molecule | 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: 504.43 | Molecular Weight (Monoisotopic): 504.1272 | AlogP: 7.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.88 | CX LogP: 6.05 | CX LogD: 6.04 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.94 |
References
| 1. Zhu J, Ning M, Guo C, Zhang L, Pan G, Leng Y, Shen J.. (2013) Design, synthesis and biological evaluation of a novel class of potent TGR5 agonists based on a 4-phenyl pyridine scaffold., 69 [PMID:24007860] [10.1016/j.ejmech.2013.07.050] |
Source
Source(1):