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2-(2-Nitrophenyl)-3-(2-(piperidin-1-yl)ethyl)thiazolidin-4-one ID: ALA2386033
Chembl Id: CHEMBL2386033
PubChem CID: 71696915
Max Phase: Preclinical
Molecular Formula: C16H21N3O3S
Molecular Weight: 335.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CSC(c2ccccc2[N+](=O)[O-])N1CCN1CCCCC1
Standard InChI: InChI=1S/C16H21N3O3S/c20-15-12-23-16(13-6-2-3-7-14(13)19(21)22)18(15)11-10-17-8-4-1-5-9-17/h2-3,6-7,16H,1,4-5,8-12H2
Standard InChI Key: VHMIPAOLLNCIHD-UHFFFAOYSA-N
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
Calculated Properties Molecular Weight: 335.43Molecular Weight (Monoisotopic): 335.1304AlogP: 2.65#Rotatable Bonds: 5Polar Surface Area: 66.69Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.99CX LogP: 2.33CX LogD: 1.64Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: -1.42
References 1. Kunzler A, Neuenfeldt PD, das Neves AM, Pereira CM, Marques GH, Nascente PS, Fernandes MH, Hübner SO, Cunico W.. (2013) Synthesis, antifungal and cytotoxic activities of 2-aryl-3-((piperidin-1-yl)ethyl)thiazolidinones., 64 [PMID:23644190 ] [10.1016/j.ejmech.2013.03.030 ]
