| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286364
Max Phase: Preclinical
Molecular Formula: C18H22ClNO4
Molecular Weight: 351.83
Associated Items:
Representations
Canonical SMILES: CCN1CCC(Cc2ccc(Cl)cc2)(C(=O)/C=C(\O)C(=O)O)CC1
Standard InChI: InChI=1S/C18H22ClNO4/c1-2-20-9-7-18(8-10-20,16(22)11-15(21)17(23)24)12-13-3-5-14(19)6-4-13/h3-6,11,21H,2,7-10,12H2,1H3,(H,23,24)/b15-11-
Standard InChI Key: RKVUWIUUOBNFHA-PTNGSMBKSA-N
Associated Targets(non-human)
Polymerase acidic protein 806 Activities
Influenza A virus 11224 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 351.83 | Molecular Weight (Monoisotopic): 351.1237 | AlogP: 3.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.84 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.51 | CX Basic pKa: 8.64 | CX LogP: 0.62 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -0.11 |
References
| 1. Subbaiah MAM, Meanwell NA.. (2021) Bioisosteres of the Phenyl Ring: Recent Strategic Applications in Lead Optimization and Drug Design., 64 (19.0): [PMID:34591488] [10.1021/acs.jmedchem.1c01215] |
Source
Source(1):