| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323278
Max Phase: Preclinical
Molecular Formula: C21H31N3O2
Molecular Weight: 357.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCCCC1)NCC(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C21H31N3O2/c25-20(15-18-7-3-1-4-8-18)22-16-21(26)24-13-11-23(12-14-24)17-19-9-5-2-6-10-19/h2,5-6,9-10,18H,1,3-4,7-8,11-17H2,(H,22,25)
Standard InChI Key: IJSWTGXPRSXLMJ-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: 357.50 | Molecular Weight (Monoisotopic): 357.2416 | AlogP: 2.42 | #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: 13.29 | CX Basic pKa: 6.99 | CX LogP: 2.19 | CX LogD: 2.04 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -1.42 |
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):