| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323258
Max Phase: Preclinical
Molecular Formula: C35H45N3O4
Molecular Weight: 571.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NC(CCC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C35H45N3O4/c39-32(23-35-20-28-17-29(21-35)19-30(18-28)22-35)36-31(11-12-33(40)42-25-27-9-5-2-6-10-27)34(41)38-15-13-37(14-16-38)24-26-7-3-1-4-8-26/h1-10,28-31H,11-25H2,(H,36,39)
Standard InChI Key: SDBDAYOEIGNOSA-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: 571.76 | Molecular Weight (Monoisotopic): 571.3410 | AlogP: 4.95 | #Rotatable Bonds: 11 |
| Polar Surface Area: 78.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 6.90 | CX LogP: 4.51 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.39 | Np Likeness Score: -0.67 |
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):