| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5209036
Max Phase: Preclinical
Molecular Formula: C26H27NO6S
Molecular Weight: 481.57
Associated Items:
Representations
Canonical SMILES: Cc1c(OCC(=O)NC(CSCc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3
Standard InChI: InChI=1S/C26H27NO6S/c1-16-22(12-11-19-18-9-5-6-10-20(18)26(31)33-24(16)19)32-13-23(28)27-21(25(29)30)15-34-14-17-7-3-2-4-8-17/h2-4,7-8,11-12,21H,5-6,9-10,13-15H2,1H3,(H,27,28)(H,29,30)
Standard InChI Key: SJDWZINYOUKNJF-UHFFFAOYSA-N
Associated Targets(Human)
Bile acid transporter 197 Activities
Molecule Features
| Natural Product: Yes | 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: 481.57 | Molecular Weight (Monoisotopic): 481.1559 | AlogP: 3.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 105.84 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.54 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 0.89 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -0.54 |
References
| 1. Chen S, Zhang L, Chen Y, Fu L.. (2022) Inhibiting Sodium Taurocholate Cotransporting Polypeptide in HBV-Related Diseases: From Biological Function to Therapeutic Potential., 65 (19.0): [PMID:36111355] [10.1021/acs.jmedchem.2c01097] |
Source
Source(1):