| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5190932
Max Phase: Preclinical
Molecular Formula: C20H15ClFNO
Molecular Weight: 339.80
Associated Items:
Representations
Canonical SMILES: Cc1cc(Cl)ccc1/N=C\c1ccc(F)c(Oc2ccccc2)c1
Standard InChI: InChI=1S/C20H15ClFNO/c1-14-11-16(21)8-10-19(14)23-13-15-7-9-18(22)20(12-15)24-17-5-3-2-4-6-17/h2-13H,1H3/b23-13-
Standard InChI Key: SMIBUKVMZYTELT-QRVIBDJDSA-N
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: 339.80 | Molecular Weight (Monoisotopic): 339.0826 | AlogP: 6.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.35 | CX LogP: 6.61 | CX LogD: 6.61 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -1.55 |
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):