| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286375
Max Phase: Preclinical
Molecular Formula: C23H15ClFN3O
Molecular Weight: 403.84
Associated Items:
Representations
Canonical SMILES: Fc1ccc(-n2c(COc3cccc4cnccc34)nc3ccccc32)c(Cl)c1
Standard InChI: InChI=1S/C23H15ClFN3O/c24-18-12-16(25)8-9-20(18)28-21-6-2-1-5-19(21)27-23(28)14-29-22-7-3-4-15-13-26-11-10-17(15)22/h1-13H,14H2
Standard InChI Key: TWZJZBRAAGXRQD-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: | 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: 403.84 | Molecular Weight (Monoisotopic): 403.0888 | AlogP: 5.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.63 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.68 |
References
| 1. Xu Y.. (2016) Recent Progress on Bile Acid Receptor Modulators for Treatment of Metabolic Diseases., 59 (14): [PMID:26878262] [10.1021/acs.jmedchem.5b00342] |
Source
Source(1):