| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184719
Max Phase: Preclinical
Molecular Formula: C22H29NO6S
Molecular Weight: 435.54
Associated Items:
Representations
Canonical SMILES: CCCCCCc1cc2ccc(OCC(=O)NC(CCSC)C(=O)O)cc2oc1=O
Standard InChI: InChI=1S/C22H29NO6S/c1-3-4-5-6-7-16-12-15-8-9-17(13-19(15)29-22(16)27)28-14-20(24)23-18(21(25)26)10-11-30-2/h8-9,12-13,18H,3-7,10-11,14H2,1-2H3,(H,23,24)(H,25,26)
Standard InChI Key: DIFWGEHGIHHYJQ-UHFFFAOYSA-N
Associated Targets(Human)
Bile acid transporter 197 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: 435.54 | Molecular Weight (Monoisotopic): 435.1716 | AlogP: 3.62 | #Rotatable Bonds: 13 |
| 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: 3.34 | CX Basic pKa: | CX LogP: 3.84 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.37 | Np Likeness Score: -0.14 |
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):