ID: ALA4553793
Chembl Id: CHEMBL4553793
PubChem CID: 25217383
Max Phase: Preclinical
Molecular Formula: C13H8ClFN2O4
Molecular Weight: 310.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1F)c1cc(Cl)ccc1O
Standard InChI: InChI=1S/C13H8ClFN2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)
Standard InChI Key: GYJUECWQOUADHN-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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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Molecular Weight: 310.67 | Molecular Weight (Monoisotopic): 310.0157 | AlogP: 3.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.89 | CX Basic pKa: ┄ | CX LogP: 3.45 | CX LogD: 2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -2.04 |
| 1. Xu J, Berastegui-Cabrera J, Chen H, Pachón J, Zhou J, Sánchez-Céspedes J.. (2020) Structure-Activity Relationship Studies on Diversified Salicylamide Derivatives as Potent Inhibitors of Human Adenovirus Infection., 63 (6): [PMID:32045239] [10.1021/acs.jmedchem.9b01950] |
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