ID: ALA3309499
Chembl Id: CHEMBL3309499
PubChem CID: 118705893
Max Phase: Preclinical
Molecular Formula: C14H15NO5
Molecular Weight: 277.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(OCCCOc2ccc3c(c2)OCO3)on1
Standard InChI: InChI=1S/C14H15NO5/c1-10-7-14(20-15-10)17-6-2-5-16-11-3-4-12-13(8-11)19-9-18-12/h3-4,7-8H,2,5-6,9H2,1H3
Standard InChI Key: DEGRIXXVYUFQSY-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: 277.28 | Molecular Weight (Monoisotopic): 277.0950 | AlogP: 2.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 62.95 | 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: 1.01 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | 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] |
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