| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5169358
Max Phase: Preclinical
Molecular Formula: C28H26N2O4S
Molecular Weight: 486.59
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)c2ccc(C)cc2)cc1
Standard InChI: InChI=1S/C28H26N2O4S/c1-21-12-14-23(15-13-21)30(35(32,33)25-18-16-24(34-2)17-19-25)20-28(31)29-27-11-7-6-10-26(27)22-8-4-3-5-9-22/h3-19H,20H2,1-2H3,(H,29,31)
Standard InChI Key: QOWYRAFWHFHPNL-UHFFFAOYSA-N
Associated Targets(non-human)
Ebolavirus 617 Activities
Zaire ebolavirus 77 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 486.59 | Molecular Weight (Monoisotopic): 486.1613 | AlogP: 5.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.55 |
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):