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ID: ALA1581379
Max Phase: Preclinical
Molecular Formula: C13H12ClNO4
Molecular Weight: 281.70
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)C1=C(Nc2cccc(Cl)c2)OCC1=O
Standard InChI: InChI=1S/C13H12ClNO4/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-4-8(14)6-9/h3-6,15H,2,7H2,1H3
Standard InChI Key: ODYZVGWYASXAFR-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Properties Molecular Weight: 281.70Molecular Weight (Monoisotopic): 281.0455AlogP: 2.13#Rotatable Bonds: 4Polar Surface Area: 64.63Molecular Species: ACIDHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 5.48CX Basic pKa: CX LogP: 2.73CX LogD: 1.43Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.68Np Likeness Score: -0.79
References 1. PubChem BioAssay data set, 2. 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 ]
