ID: ALA3309496
Chembl Id: CHEMBL3309496
PubChem CID: 68847844
Max Phase: Preclinical
Molecular Formula: C18H23NO5
Molecular Weight: 333.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ccc(OCCCOCCc2cc(C)no2)cc1
Standard InChI: InChI=1S/C18H23NO5/c1-3-22-18(20)15-5-7-16(8-6-15)23-11-4-10-21-12-9-17-13-14(2)19-24-17/h5-8,13H,3-4,9-12H2,1-2H3
Standard InChI Key: UKFOETNHPMHIRC-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: 333.38 | Molecular Weight (Monoisotopic): 333.1576 | AlogP: 3.19 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.79 | 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: 1.49 | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.16 |
| 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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