| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4457425
Max Phase: Preclinical
Molecular Formula: C22H16N2O8
Molecular Weight: 436.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OCCCCOC(=O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C22H16N2O8/c25-17-13-7-1-2-8-14(13)18(26)23(17)21(29)31-11-5-6-12-32-22(30)24-19(27)15-9-3-4-10-16(15)20(24)28/h1-4,7-10H,5-6,11-12H2
Standard InChI Key: IDXJGGUSOFUUPW-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: 436.38 | Molecular Weight (Monoisotopic): 436.0907 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 127.36 | Molecular Species: | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.21 |
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):