| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171151
Max Phase: Preclinical
Molecular Formula: C18H21ClN4O3S
Molecular Weight: 408.91
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC(=O)NNc1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H21ClN4O3S/c1-3-22(4-2)12-18(24)21-20-14-7-5-6-8-16(14)27-17-11-13(19)9-10-15(17)23(25)26/h5-11,20H,3-4,12H2,1-2H3,(H,21,24)
Standard InChI Key: MRCJNFVLBGGKEJ-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: 408.91 | Molecular Weight (Monoisotopic): 408.1023 | AlogP: 4.18 | #Rotatable Bonds: 9 |
| 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: 12.05 | CX Basic pKa: 7.67 | CX LogP: 4.41 | CX LogD: 3.95 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -2.01 |
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):