| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278768
Max Phase: Preclinical
Molecular Formula: C24H19ClF3N3O2S
Molecular Weight: 505.95
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2F)cc1OC
Standard InChI: InChI=1S/C24H19ClF3N3O2S/c1-32-21-9-6-14(10-22(21)33-2)11-23-29-30-24(31(23)20-8-7-15(26)12-19(20)28)34-13-16-17(25)4-3-5-18(16)27/h3-10,12H,11,13H2,1-2H3
Standard InChI Key: MIUSILKKRBSBCC-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: 505.95 | Molecular Weight (Monoisotopic): 505.0839 | AlogP: 6.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.47 | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.95 |
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):