| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590303
Max Phase: Preclinical
Molecular Formula: C11H14N2O2
Molecular Weight: 206.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1coc(CNCNCc2ccco2)c1
Standard InChI: InChI=1S/C11H14N2O2/c1-3-10(14-5-1)7-12-9-13-8-11-4-2-6-15-11/h1-6,12-13H,7-9H2
Standard InChI Key: XESTXDITLJHREJ-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 |
|---|
Properties
| Molecular Weight: 206.25 | Molecular Weight (Monoisotopic): 206.1055 | AlogP: 1.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.48 | CX LogP: 1.12 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.56 | 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):