| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA578970
Max Phase: Preclinical
Molecular Formula: C22H22FN3O3
Molecular Weight: 395.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)OC(=O)C1=CN(C(=O)c2cccc(F)c2)CC(C)(C)c2cc(C#N)[nH]c21
Standard InChI: InChI=1S/C22H22FN3O3/c1-13(2)29-21(28)17-11-26(20(27)14-6-5-7-15(23)8-14)12-22(3,4)18-9-16(10-24)25-19(17)18/h5-9,11,13,25H,12H2,1-4H3
Standard InChI Key: ZYFPATDFWJXJGF-UHFFFAOYSA-N
Associated Targets(Human)
NR1H4 Tclin Bile acid receptor FXR (6228 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: 395.43 | Molecular Weight (Monoisotopic): 395.1645 | AlogP: 3.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: -0.63 |
References
| 1. Mehlmann JF, Crawley ML, Lundquist JT, Unwalla RJ, Harnish DC, Evans MJ, Kim CY, Wrobel JE, Mahaney PE.. (2009) Pyrrole[2,3-d]azepino compounds as agonists of the farnesoid X receptor (FXR)., 19 (18): [PMID:19683924] [10.1016/j.bmcl.2009.07.148] |
| 2. 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):