| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323282
Max Phase: Preclinical
Molecular Formula: C26H37N3O2
Molecular Weight: 423.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C26H37N3O2/c1-19(25(31)29-9-7-28(8-10-29)18-20-5-3-2-4-6-20)27-24(30)17-26-14-21-11-22(15-26)13-23(12-21)16-26/h2-6,19,21-23H,7-18H2,1H3,(H,27,30)
Standard InChI Key: RGVRMKSSVTZZOQ-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: 423.60 | Molecular Weight (Monoisotopic): 423.2886 | AlogP: 3.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 6.90 | CX LogP: 2.99 | CX LogD: 2.87 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.76 | Np Likeness Score: -1.12 |
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):