| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285528
Max Phase: Preclinical
Molecular Formula: C18H13ClFN3S2
Molecular Weight: 389.91
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2csc3nnc(SCc4c(F)cccc4Cl)n23)cc1
Standard InChI: InChI=1S/C18H13ClFN3S2/c1-11-5-7-12(8-6-11)16-10-25-18-22-21-17(23(16)18)24-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3
Standard InChI Key: DTDZVRUNZVEBLE-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: 389.91 | Molecular Weight (Monoisotopic): 389.0223 | AlogP: 5.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.41 | Np Likeness Score: -2.62 |
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):