| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198256
Max Phase: Preclinical
Molecular Formula: C19H20ClNO8
Molecular Weight: 425.82
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C19H20ClNO8/c20-9-1-6-13(23)12(7-9)18(27)21-10-2-4-11(5-3-10)28-19-17(26)16(25)15(24)14(8-22)29-19/h1-7,14-17,19,22-26H,8H2,(H,21,27)/t14-,15-,16+,17-,19-/m1/s1
Standard InChI Key: YKLJBGCQFDWDIL-OGJJZOIMSA-N
Associated Targets(non-human)
Vero C1008 1716 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: 425.82 | Molecular Weight (Monoisotopic): 425.0877 | AlogP: 0.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 148.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.39 | CX Basic pKa: | CX LogP: 0.79 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: 0.40 |
References
| 1. Juang YP, Chou YT, Lin RX, Ma HH, Chao TL, Jan JT, Chang SY, Liang PH.. (2022) Design, synthesis and biological evaluations of niclosamide analogues against SARS-CoV-2., 235 [PMID:35344901] [10.1016/j.ejmech.2022.114295] |
Source
Source(1):