| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200782
Max Phase: Preclinical
Molecular Formula: C24H34N2O
Molecular Weight: 366.55
Associated Items:
Representations
Canonical SMILES: C[C@]12CC3CC(C(=O)N[C@H]4CC[C@H](N)CC4)(C1)C[C@@](c1ccccc1)(C3)C2
Standard InChI: InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17?,19-,20-,22-,23-,24?/m1/s1
Standard InChI Key: TZNRCHUCVIMHIH-DMWXUVINSA-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: 366.55 | Molecular Weight (Monoisotopic): 366.2671 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.12 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 3.84 | CX LogD: 1.27 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -0.42 |
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):