| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4577502
Max Phase: Preclinical
Molecular Formula: C13H16N6O5
Molecular Weight: 336.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)NC(NC(=O)NC(NC(N)=O)c1ccco1)c1ccco1
Standard InChI: InChI=1S/C13H16N6O5/c14-11(20)16-9(7-3-1-5-23-7)18-13(22)19-10(17-12(15)21)8-4-2-6-24-8/h1-6,9-10H,(H3,14,16,20)(H3,15,17,21)(H2,18,19,22)
Standard InChI Key: GUIRCQQQBNNBLQ-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: 336.31 | Molecular Weight (Monoisotopic): 336.1182 | AlogP: 0.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 177.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.55 | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.75 |
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):