| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193528
Max Phase: Preclinical
Molecular Formula: C27H29N5O3S
Molecular Weight: 503.63
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(N(C)C)c3)n2-c2ccccc2)cc1
Standard InChI: InChI=1S/C27H29N5O3S/c1-4-34-23-15-13-20(14-16-23)28-26(33)19-36-27-30-29-25(32(27)21-9-6-5-7-10-21)18-35-24-12-8-11-22(17-24)31(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,33)
Standard InChI Key: WNPIKLCLJQAUEJ-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 |
|---|
Properties
| Molecular Weight: 503.63 | Molecular Weight (Monoisotopic): 503.1991 | AlogP: 5.04 | #Rotatable Bonds: 11 |
| Polar Surface Area: 81.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -2.38 |
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):