ID: ALA3309504
Chembl Id: CHEMBL3309504
PubChem CID: 52451044
Max Phase: Preclinical
Molecular Formula: C16H15FO4
Molecular Weight: 290.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(OCCCOc2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C16H15FO4/c17-12-2-4-13(5-3-12)18-8-1-9-19-14-6-7-15-16(10-14)21-11-20-15/h2-7,10H,1,8-9,11H2
Standard InChI Key: OBYVYUFLHVSCEQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 290.29 | Molecular Weight (Monoisotopic): 290.0954 | AlogP: 3.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -0.64 |
| 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(1):
