| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323261
Max Phase: Preclinical
Molecular Formula: C26H37N3O3
Molecular Weight: 439.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CN1CCN(C(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)CC1
Standard InChI: InChI=1S/C26H37N3O3/c1-32-23-5-3-2-4-22(23)18-28-6-8-29(9-7-28)25(31)17-27-24(30)16-26-13-19-10-20(14-26)12-21(11-19)15-26/h2-5,19-21H,6-18H2,1H3,(H,27,30)
Standard InChI Key: YWYSDGQCQVTDFH-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: 439.60 | Molecular Weight (Monoisotopic): 439.2835 | AlogP: 3.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.02 | CX Basic pKa: 6.41 | CX LogP: 2.26 | CX LogD: 2.22 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.71 | Np Likeness Score: -1.20 |
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):