ID: ALA3309503
Chembl Id: CHEMBL3309503
PubChem CID: 118705896
Max Phase: Preclinical
Molecular Formula: C18H18O5
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc(OCCCOc2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C18H18O5/c1-13(19)14-3-5-15(6-4-14)20-9-2-10-21-16-7-8-17-18(11-16)23-12-22-17/h3-8,11H,2,9-10,12H2,1H3
Standard InChI Key: GGGKBIKBRDBLFD-UHFFFAOYSA-N
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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: 314.34 | Molecular Weight (Monoisotopic): 314.1154 | AlogP: 3.47 | #Rotatable Bonds: 7 |
| 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: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.34 |
| 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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