| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435944
Max Phase: Preclinical
Molecular Formula: C26H17F7N2O2
Molecular Weight: 522.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccco1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1F
Standard InChI: InChI=1S/C26H17F7N2O2/c27-22-5-2-1-4-21(22)20-7-8-34-13-17(20)15-35(24(36)23-6-3-9-37-23)14-16-10-18(25(28,29)30)12-19(11-16)26(31,32)33/h1-13H,14-15H2
Standard InChI Key: SKZJGONPEGGTLT-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: 522.42 | Molecular Weight (Monoisotopic): 522.1178 | AlogP: 7.36 | #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: 4.27 | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.37 |
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):