| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323260
Max Phase: Preclinical
Molecular Formula: C27H39N3O2
Molecular Weight: 437.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCCC(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C27H39N3O2/c31-25(19-27-16-22-13-23(17-27)15-24(14-22)18-27)28-8-4-7-26(32)30-11-9-29(10-12-30)20-21-5-2-1-3-6-21/h1-3,5-6,22-24H,4,7-20H2,(H,28,31)
Standard InChI Key: OPJYZVLTIUSITO-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: 437.63 | Molecular Weight (Monoisotopic): 437.3042 | AlogP: 3.83 | #Rotatable Bonds: 8 |
| 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: | CX Basic pKa: 7.02 | CX LogP: 2.94 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.63 | Np Likeness Score: -1.10 |
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):