| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285178
Max Phase: Preclinical
Molecular Formula: C28H31F3N4O6
Molecular Weight: 576.57
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc(N3CCC(OCc4c(C5CCCCC5OC(F)(F)F)noc4C4CC4)CC3)no2)cc1
Standard InChI: InChI=1S/C28H31F3N4O6/c29-28(30,31)39-22-4-2-1-3-20(22)23-21(24(40-33-23)16-5-6-16)15-38-19-11-13-35(14-12-19)27-32-25(41-34-27)17-7-9-18(10-8-17)26(36)37/h7-10,16,19-20,22H,1-6,11-15H2,(H,36,37)
Standard InChI Key: MLNHTZCYSMPUFH-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: | 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: 576.57 | Molecular Weight (Monoisotopic): 576.2196 | AlogP: 6.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.95 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.68 | CX Basic pKa: 0.71 | CX LogP: 6.04 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -0.55 |
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):