ID: ALA4436176
Chembl Id: CHEMBL4436176
PubChem CID: 135400975
Max Phase: Preclinical
Molecular Formula: C15H12ClN3O2
Molecular Weight: 301.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2nnc(-c3cc(Cl)ccc3O)[nH]2)cc1
Standard InChI: InChI=1S/C15H12ClN3O2/c1-21-11-5-2-9(3-6-11)14-17-15(19-18-14)12-8-10(16)4-7-13(12)20/h2-8,20H,1H3,(H,17,18,19)
Standard InChI Key: RVKFPHVVEBIQLI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 301.73 | Molecular Weight (Monoisotopic): 301.0618 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.96 | CX Basic pKa: 2.05 | CX LogP: 3.09 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -0.45 |
| 1. Mook RA, Wang J, Ren XR, Piao H, Lyerly HK, Chen W.. (2019) Identification of novel triazole inhibitors of Wnt/β-catenin signaling based on the Niclosamide chemotype., 29 (2): [PMID:30551901] [10.1016/j.bmcl.2018.11.022] |
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