| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA166427
Max Phase: Preclinical
Molecular Formula: C19H21NO3S
Molecular Weight: 343.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)s1
Standard InChI: InChI=1S/C19H21NO3S/c1-14-5-10-18(24-14)17(21)4-2-3-12-22-16-8-6-15(7-9-16)19-20-11-13-23-19/h5-10H,2-4,11-13H2,1H3
Standard InChI Key: IVFUUGAUZLABJK-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Human rhinovirus sp. 1587 Activities
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Poliovirus 1 1274 Activities
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Poliovirus 2 222 Activities
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Poliovirus 3 200 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 343.45 | Molecular Weight (Monoisotopic): 343.1242 | AlogP: 4.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.99 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.90 |
References
| 1. Massa S, Corelli F, Artico M, Mai A, Ragno R, De Montis A, Loi AG, Corrias S, Marongiu ME, La Colla P.. (1995) [[[(Thienylcarbonyl)alkyl]oxy]phenyl]- and [[[(pyrrylcarbonyl)alkyl]oxy]phenyl]oxazoline derivatives with potent and selective antihuman rhinovirus activity., 38 (5): [PMID:7877145] [10.1021/jm00005a007] |
| 2. Madia VN, Messore A, Pescatori L, Saccoliti F, Tudino V, De Leo A, Scipione L, Fiore L, Rhoden E, Manetti F, Oberste MS, Di Santo R, Costi R.. (2019) In Vitro Antiviral Activity of New Oxazoline Derivatives as Potent Poliovirus Inhibitors., 62 (2): [PMID:30512950] [10.1021/acs.jmedchem.8b01482] |
Source
Source(1):