| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282114
Max Phase: Preclinical
Molecular Formula: C32H29F3N2O5
Molecular Weight: 578.59
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2cc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc2c1
Standard InChI: InChI=1S/C32H29F3N2O5/c33-32(34,35)41-28-4-2-1-3-26(28)29-27(30(42-36-29)18-5-6-18)17-40-25-15-23-11-12-24(16-25)37(23)22-10-9-19-13-21(31(38)39)8-7-20(19)14-22/h1-4,7-10,13-14,18,23-25H,5-6,11-12,15-17H2,(H,38,39)
Standard InChI Key: QFELJCVEOYCIHK-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: 578.59 | Molecular Weight (Monoisotopic): 578.2029 | AlogP: 7.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.03 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 4.48 | CX LogP: 6.64 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -0.37 |
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):