| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435946
Max Phase: Preclinical
Molecular Formula: C28H22F6N2O2
Molecular Weight: 532.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cnccc1-c1ccccc1)C(=O)c1ccco1
Standard InChI: InChI=1S/C28H22F6N2O2/c1-2-24(19-13-21(27(29,30)31)15-22(14-19)28(32,33)34)36(26(37)25-9-6-12-38-25)17-20-16-35-11-10-23(20)18-7-4-3-5-8-18/h3-16,24H,2,17H2,1H3
Standard InChI Key: GGGHBMIJVVADHK-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: 532.48 | Molecular Weight (Monoisotopic): 532.1585 | AlogP: 8.17 | #Rotatable Bonds: 7 |
| 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: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -1.02 |
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):