| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435918
Max Phase: Preclinical
Molecular Formula: C21H16F6N2
Molecular Weight: 410.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(CNCc2cnccc2-c2ccccc2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H16F6N2/c22-20(23,24)17-8-14(9-18(10-17)21(25,26)27)11-29-13-16-12-28-7-6-19(16)15-4-2-1-3-5-15/h1-10,12,29H,11,13H2
Standard InChI Key: RDZWUOGMLNAQDK-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: 410.36 | Molecular Weight (Monoisotopic): 410.1218 | AlogP: 6.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 24.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.10 | CX LogP: 5.44 | CX LogD: 4.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.92 |
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):