ID: ALA3309502
Chembl Id: CHEMBL3309502
PubChem CID: 102138256
Max Phase: Preclinical
Molecular Formula: C20H21NO5
Molecular Weight: 355.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1nc2ccc(OCCCOc3ccc(C(C)=O)cc3)cc2o1
Standard InChI: InChI=1S/C20H21NO5/c1-3-23-20-21-18-10-9-17(13-19(18)26-20)25-12-4-11-24-16-7-5-15(6-8-16)14(2)22/h5-10,13H,3-4,11-12H2,1-2H3
Standard InChI Key: LXGBAXYEVATOMU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 355.39 | Molecular Weight (Monoisotopic): 355.1420 | AlogP: 4.28 | #Rotatable Bonds: 9 |
| 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: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.76 |
| 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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