| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269193
Max Phase: Preclinical
Molecular Formula: C28H27ClF2N2O3S
Molecular Weight: 545.05
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(C)(C)c2cnc(SCCOc3c(F)cccc3Cl)n2-c2ccc(F)cc2)cc1OC
Standard InChI: InChI=1S/C28H27ClF2N2O3S/c1-28(2,18-8-13-23(34-3)24(16-18)35-4)25-17-32-27(33(25)20-11-9-19(30)10-12-20)37-15-14-36-26-21(29)6-5-7-22(26)31/h5-13,16-17H,14-15H2,1-4H3
Standard InChI Key: UZIVPJHNZPFIAA-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: 545.05 | Molecular Weight (Monoisotopic): 544.1399 | AlogP: 7.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 45.51 | 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: 4.57 | CX LogP: 7.61 | CX LogD: 7.61 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.15 | Np Likeness Score: -1.50 |
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):