ID: ALA3309505
Chembl Id: CHEMBL3309505
PubChem CID: 118705897
Max Phase: Preclinical
Molecular Formula: C19H20O5
Molecular Weight: 328.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc(OCCCOCc2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C19H20O5/c1-14(20)16-4-6-17(7-5-16)22-10-2-9-21-12-15-3-8-18-19(11-15)24-13-23-18/h3-8,11H,2,9-10,12-13H2,1H3
Standard InChI Key: UQQCOUHBHJYQAG-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 328.36 | Molecular Weight (Monoisotopic): 328.1311 | AlogP: 3.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -0.53 |
| 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] |
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