| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435938
Max Phase: Preclinical
Molecular Formula: C28H19ClF6N2O
Molecular Weight: 548.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Cl)cc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
Standard InChI: InChI=1S/C28H19ClF6N2O/c29-24-8-6-20(7-9-24)26(38)37(17-21-15-36-11-10-25(21)19-4-2-1-3-5-19)16-18-12-22(27(30,31)32)14-23(13-18)28(33,34)35/h1-15H,16-17H2
Standard InChI Key: DFSMRUIVPXSXDX-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: 548.91 | Molecular Weight (Monoisotopic): 548.1090 | AlogP: 8.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 33.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.88 | CX LogP: 7.51 | CX LogD: 7.51 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -1.22 |
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):