ID: ALA4473112
Chembl Id: CHEMBL4473112
PubChem CID: 129314870
Max Phase: Preclinical
Molecular Formula: C14H9ClN2O5
Molecular Weight: 320.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NC(=O)c1cc(Cl)ccc1O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H9ClN2O5/c15-9-3-6-12(18)11(7-9)14(20)16-13(19)8-1-4-10(5-2-8)17(21)22/h1-7,18H,(H,16,19,20)
Standard InChI Key: IAAHDZZKKPNURX-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: 320.69 | Molecular Weight (Monoisotopic): 320.0200 | AlogP: 2.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.51 | CX Basic pKa: ┄ | CX LogP: 3.56 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.34 |
| 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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