| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3309500
Max Phase: Preclinical
Molecular Formula: C19H18N2O4
Molecular Weight: 338.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1nc2ccc(OCCCOc3ccc(C#N)cc3)cc2o1
Standard InChI: InChI=1S/C19H18N2O4/c1-2-22-19-21-17-9-8-16(12-18(17)25-19)24-11-3-10-23-15-6-4-14(13-20)5-7-15/h4-9,12H,2-3,10-11H2,1H3
Standard InChI Key: BMWJIZPTVLAOCL-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
rhinovirus B14 1052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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rhinovirus A39 46 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: 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: 338.36 | Molecular Weight (Monoisotopic): 338.1267 | AlogP: 3.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.09 |
References
| 1. Bernard AM, Cabiddu MG, De Montis S, Mura R, Pompei R.. (2014) Synthesis of new compounds with promising antiviral properties against group A and B Human Rhinoviruses., 22 (15): [PMID:24973816] [10.1016/j.bmc.2014.05.066] |
Source
Source(1):