ID: ALA4578826
Chembl Id: CHEMBL4578826
PubChem CID: 155565069
Max Phase: Preclinical
Molecular Formula: C13H12BrNO4
Molecular Weight: 326.15
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)C1=C(Nc2ccccc2Br)OCC1=O
Standard InChI: InChI=1S/C13H12BrNO4/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-6-4-3-5-8(9)14/h3-6,15H,2,7H2,1H3
Standard InChI Key: NETVPHUJELLTAS-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 |
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| Molecular Weight: 326.15 | Molecular Weight (Monoisotopic): 324.9950 | AlogP: 2.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.63 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.47 | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -0.53 |
| 1. Lien JC, Lin CS, Lai HC, Tsai YC, Lin YF, Huang AC, Huang SH, Lin CW.. (2019) Antiviral efficacy of bromo-anilino substituents of 4,5-dihydrofuran-3-carboxylate compound CW-33 against Japanese encephalitis virus., 29 (23): [PMID:31648857] [10.1016/j.bmcl.2019.126742] |
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