| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323280
Max Phase: Preclinical
Molecular Formula: C19H29N3O2
Molecular Weight: 331.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C19H29N3O2/c1-19(2,3)13-17(23)20-14-18(24)22-11-9-21(10-12-22)15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3,(H,20,23)
Standard InChI Key: WMBVTFCZHVPVRH-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: 331.46 | Molecular Weight (Monoisotopic): 331.2260 | AlogP: 1.88 | #Rotatable Bonds: 5 |
| 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: 13.30 | CX Basic pKa: 6.99 | CX LogP: 1.62 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -1.61 |
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):