| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5197749
Max Phase: Preclinical
Molecular Formula: C18H19ClN4O3S
Molecular Weight: 406.90
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCCC1)NNc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H19ClN4O3S/c19-13-7-8-15(23(25)26)17(11-13)27-16-6-2-1-5-14(16)20-21-18(24)12-22-9-3-4-10-22/h1-2,5-8,11,20H,3-4,9-10,12H2,(H,21,24)
Standard InChI Key: SWAOBCQKKPYMOI-UHFFFAOYSA-N
Associated Targets(non-human)
Ebolavirus 617 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: 406.90 | Molecular Weight (Monoisotopic): 406.0866 | AlogP: 3.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.97 | CX Basic pKa: 7.39 | CX LogP: 4.10 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -2.14 |
References
| 1. Morales-Tenorio M, Ginex T, Cuesta-Geijo MÁ, Campillo NE, Muñoz-Fontela C, Alonso C, Delgado R, Gil C.. (2021) Potential pharmacological strategies targeting the Niemann-Pick C1 receptor and Ebola virus glycoprotein interaction., 223 [PMID:34175537] [10.1016/j.ejmech.2021.113654] |
Source
Source(1):