| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2435939
Max Phase: Preclinical
Molecular Formula: C27H19F6N3O
Molecular Weight: 515.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccncc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
Standard InChI: InChI=1S/C27H19F6N3O/c28-26(29,30)22-12-18(13-23(14-22)27(31,32)33)16-36(25(37)20-6-9-34-10-7-20)17-21-15-35-11-8-24(21)19-4-2-1-3-5-19/h1-15H,16-17H2
Standard InChI Key: VOIREOMQJWKSPI-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: 515.46 | Molecular Weight (Monoisotopic): 515.1432 | AlogP: 7.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.09 | 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: 4.89 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.11 |
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):