| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323257
Max Phase: Preclinical
Molecular Formula: C27H39N3O3
Molecular Weight: 453.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NC(CCO)C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C27H39N3O3/c31-11-6-24(26(33)30-9-7-29(8-10-30)19-20-4-2-1-3-5-20)28-25(32)18-27-15-21-12-22(16-27)14-23(13-21)17-27/h1-5,21-24,31H,6-19H2,(H,28,32)
Standard InChI Key: UONHYTFSIOGNSA-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: 453.63 | Molecular Weight (Monoisotopic): 453.2991 | AlogP: 2.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 6.90 | CX LogP: 2.00 | CX LogD: 1.88 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.71 |
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):