| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171320
Max Phase: Preclinical
Molecular Formula: C27H31NO6
Molecular Weight: 465.55
Associated Items:
Representations
Canonical SMILES: CCCCCCc1c(C)c2ccc(OCC(=O)NC(Cc3ccccc3)C(=O)O)cc2oc1=O
Standard InChI: InChI=1S/C27H31NO6/c1-3-4-5-9-12-22-18(2)21-14-13-20(16-24(21)34-27(22)32)33-17-25(29)28-23(26(30)31)15-19-10-7-6-8-11-19/h6-8,10-11,13-14,16,23H,3-5,9,12,15,17H2,1-2H3,(H,28,29)(H,30,31)
Standard InChI Key: TZBDNQFYNGKIER-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: 465.55 | Molecular Weight (Monoisotopic): 465.2151 | AlogP: 4.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 105.84 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.41 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.22 |
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):