| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176722
Max Phase: Preclinical
Molecular Formula: C17H12F4N2
Molecular Weight: 320.29
Associated Items:
Representations
Canonical SMILES: FC(C1=Nc2ccccc2N=C(c2ccccc2)C1)C(F)(F)F
Standard InChI: InChI=1S/C17H12F4N2/c18-16(17(19,20)21)15-10-14(11-6-2-1-3-7-11)22-12-8-4-5-9-13(12)23-15/h1-9,16H,10H2
Standard InChI Key: RIEZALSCXNZTRS-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: 320.29 | Molecular Weight (Monoisotopic): 320.0937 | AlogP: 5.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.72 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.56 |
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):