| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171780
Max Phase: Preclinical
Molecular Formula: C29H27NO6S
Molecular Weight: 517.60
Associated Items:
Representations
Canonical SMILES: Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(CSCc3ccccc3)C(=O)O)ccc12
Standard InChI: InChI=1S/C29H27NO6S/c1-19-23-13-12-22(15-26(23)36-29(34)24(19)14-20-8-4-2-5-9-20)35-16-27(31)30-25(28(32)33)18-37-17-21-10-6-3-7-11-21/h2-13,15,25H,14,16-18H2,1H3,(H,30,31)(H,32,33)
Standard InChI Key: XDWFPOZICRATHJ-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: 517.60 | Molecular Weight (Monoisotopic): 517.1559 | AlogP: 4.57 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.84 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.45 |
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):