| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284578
Max Phase: Preclinical
Molecular Formula: C30H33ClN2O6S
Molecular Weight: 585.12
Associated Items:
Representations
Canonical SMILES: Cc1c(Cl)cccc1OCCCC(=O)N1CCC(Cc2cccc(C(=O)NCCS(=O)(=O)O)c2)c2ccccc21
Standard InChI: InChI=1S/C30H33ClN2O6S/c1-21-26(31)10-5-12-28(21)39-17-6-13-29(34)33-16-14-23(25-9-2-3-11-27(25)33)19-22-7-4-8-24(20-22)30(35)32-15-18-40(36,37)38/h2-5,7-12,20,23H,6,13-19H2,1H3,(H,32,35)(H,36,37,38)
Standard InChI Key: IGDPEBQCSIXRIY-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: 585.12 | Molecular Weight (Monoisotopic): 584.1748 | AlogP: 5.19 | #Rotatable Bonds: 11 |
| Polar Surface Area: 113.01 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.28 | CX Basic pKa: | CX LogP: 3.52 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.72 |
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):