| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323253
Max Phase: Preclinical
Molecular Formula: C29H43N3O2
Molecular Weight: 465.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C29H43N3O2/c1-21(2)12-26(28(34)32-10-8-31(9-11-32)20-22-6-4-3-5-7-22)30-27(33)19-29-16-23-13-24(17-29)15-25(14-23)18-29/h3-7,21,23-26H,8-20H2,1-2H3,(H,30,33)
Standard InChI Key: SOOKXIKPSHUFST-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: 465.68 | Molecular Weight (Monoisotopic): 465.3355 | AlogP: 4.47 | #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: 13.04 | CX Basic pKa: 6.90 | CX LogP: 4.24 | CX LogD: 4.12 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -0.85 |
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):