| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5199375
Max Phase: Preclinical
Molecular Formula: C18H19ClN2O2
Molecular Weight: 330.82
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C18H19ClN2O2/c19-13-4-9-17(22)16(12-13)18(23)20-14-5-7-15(8-6-14)21-10-2-1-3-11-21/h4-9,12,22H,1-3,10-11H2,(H,20,23)
Standard InChI Key: AUUDKYRUJXMVNL-UHFFFAOYSA-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: 330.82 | Molecular Weight (Monoisotopic): 330.1135 | AlogP: 4.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.40 | CX Basic pKa: 5.14 | CX LogP: 4.32 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.54 |
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):