| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2323256
Max Phase: Preclinical
Molecular Formula: C34H45N3O3
Molecular Weight: 543.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(OCc1ccccc1)C(NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C34H45N3O3/c1-25(40-24-27-10-6-3-7-11-27)32(33(39)37-14-12-36(13-15-37)23-26-8-4-2-5-9-26)35-31(38)22-34-19-28-16-29(20-34)18-30(17-28)21-34/h2-11,25,28-30,32H,12-24H2,1H3,(H,35,38)
Standard InChI Key: TUCXULKCFZVWCR-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: 543.75 | Molecular Weight (Monoisotopic): 543.3461 | AlogP: 5.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 6.90 | CX LogP: 4.73 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.46 | Np Likeness Score: -0.73 |
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):