ID: ALA4455783
Chembl Id: CHEMBL4455783
PubChem CID: 155525297
Max Phase: Preclinical
Molecular Formula: C14H8Cl2N4O3
Molecular Weight: 351.15
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc(-c2nnc(-c3cc(Cl)ccc3O)[nH]2)c(Cl)c1
Standard InChI: InChI=1S/C14H8Cl2N4O3/c15-7-1-4-12(21)10(5-7)14-17-13(18-19-14)9-3-2-8(20(22)23)6-11(9)16/h1-6,21H,(H,17,18,19)
Standard InChI Key: SNLSZFKJTKOVNU-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: 351.15 | Molecular Weight (Monoisotopic): 349.9973 | AlogP: 4.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.89 | CX Basic pKa: 1.73 | CX LogP: 3.79 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.99 |
| 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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