| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4574754
Max Phase: Preclinical
Molecular Formula: C20H14N8O6
Molecular Weight: 462.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nnc2nc(CC(=O)c3cccc([N+](=O)[O-])c3)c(CC(=O)c3cccc([N+](=O)[O-])c3)nn12
Standard InChI: InChI=1S/C20H14N8O6/c21-19-23-24-20-22-15(9-17(29)11-3-1-5-13(7-11)27(31)32)16(25-26(19)20)10-18(30)12-4-2-6-14(8-12)28(33)34/h1-8H,9-10H2,(H2,21,23)
Standard InChI Key: LMPRMYIIRMXHKR-UHFFFAOYSA-N
Associated Targets(Human)
DNA 187 Activities
RNA 17 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 462.38 | Molecular Weight (Monoisotopic): 462.1036 | AlogP: 1.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 202.41 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.97 | CX Basic pKa: 0.90 | CX LogP: 2.03 | CX LogD: 1.45 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -1.06 |
References
| 1. Glanzer JG, Byrne BM, McCoy AM, James BJ, Frank JD, Oakley GG.. (2016) In silico and in vitro methods to identify ebola virus VP35-dsRNA inhibitors., 24 (21): [PMID:27642076] [10.1016/j.bmc.2016.08.065] |
Source
Source(1):