| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5179055
Max Phase: Preclinical
Molecular Formula: C26H25N3O2
Molecular Weight: 411.51
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H](O)[C@H](c2ccccn2)[C@@H](Nc2ccccn2)c2ccccc2)cc1
Standard InChI: InChI=1S/C26H25N3O2/c1-31-21-15-13-20(14-16-21)26(30)24(22-11-5-7-17-27-22)25(19-9-3-2-4-10-19)29-23-12-6-8-18-28-23/h2-18,24-26,30H,1H3,(H,28,29)/t24-,25+,26+/m1/s1
Standard InChI Key: VKHKZFQEKXKEEG-ZNZIZOMTSA-N
Associated Targets(Human)
Bile acid transporter 197 Activities
Associated Targets(non-human)
Hepatitis delta virus 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.51 | Molecular Weight (Monoisotopic): 411.1947 | AlogP: 5.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.93 | CX Basic pKa: 6.56 | CX LogP: 4.32 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -0.65 |
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):