| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195075
Max Phase: Preclinical
Molecular Formula: C20H11NaO5
Molecular Weight: 332.31
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.[Na+]
Standard InChI: InChI=1S/C20H12O5.Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,21H,(H,23,24);/q;+1/p-1
Standard InChI Key: BVBBXLSCRWJFHQ-UHFFFAOYSA-M
Associated Targets(Human)
Catenin beta-1 517 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: 332.31 | Molecular Weight (Monoisotopic): 332.0685 | AlogP: 3.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.70 | CX Basic pKa: 2.85 | CX LogP: 2.65 | CX LogD: -1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.54 | Np Likeness Score: 0.59 |
References
| 1. McCoy MA, Spicer D, Wells N, Hoogewijs K, Fiedler M, Baud MGJ.. (2022) Biophysical Survey of Small-Molecule β-Catenin Inhibitors: A Cautionary Tale., 65 (10.0): [PMID:35581674] [10.1021/acs.jmedchem.2c00228] |
Source
Source(1):