| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435919
Max Phase: Preclinical
Molecular Formula: C21H15F7N2
Molecular Weight: 428.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1-c1ccncc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H15F7N2/c22-19-4-2-1-3-18(19)17-5-6-29-11-14(17)12-30-10-13-7-15(20(23,24)25)9-16(8-13)21(26,27)28/h1-9,11,30H,10,12H2
Standard InChI Key: UQRIVISJYLRMDU-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: 428.35 | Molecular Weight (Monoisotopic): 428.1123 | AlogP: 6.22 | #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: 8.07 | CX LogP: 5.58 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.12 |
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):