| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323254
Max Phase: Preclinical
Molecular Formula: C27H36N4O2
Molecular Weight: 448.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C27H36N4O2/c28-7-6-24(26(33)31-10-8-30(9-11-31)19-20-4-2-1-3-5-20)29-25(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27/h1-5,21-24H,6,8-19H2,(H,29,32)
Standard InChI Key: YUWDSGOGENVOJO-UHFFFAOYSA-N
Associated Targets(non-human)
Ebolavirus 617 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 448.61 | Molecular Weight (Monoisotopic): 448.2838 | AlogP: 3.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.43 | CX Basic pKa: 6.90 | CX LogP: 2.40 | CX LogD: 2.29 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.69 | Np Likeness Score: -1.05 |
References
| 1. Lee K, Ren T, Côté M, Gholamreza B, Misasi J, Bruchez A, Cunningham J.. (2013) Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe., 4 (2): [PMID:23526644] [10.1021/ml300370k] |
Source
Source(1):