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N-[[(5S)-3-[3-fluoro-4-[4-[(E)-[1-methyl-2-(2-methyl-5-nitro-imidazol-1-yl)ethylidene]amino]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide ID: ALA5289486
Chembl Id: CHEMBL5289486
Max Phase: Preclinical
Molecular Formula: C23H29FN8O5
Molecular Weight: 516.53
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C(\C)Cn4c([N+](=O)[O-])cnc4C)CC3)c(F)c2)C(=O)O1
Standard InChI: InChI=1S/C23H29FN8O5/c1-15(13-30-16(2)25-12-22(30)32(35)36)27-29-8-6-28(7-9-29)21-5-4-18(10-20(21)24)31-14-19(37-23(31)34)11-26-17(3)33/h4-5,10,12,19H,6-9,11,13-14H2,1-3H3,(H,26,33)/b27-15+/t19-/m0/s1
Standard InChI Key: JLTFQBJDPJXTDR-TUCSVVMZSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 516.53Molecular Weight (Monoisotopic): 516.2245AlogP: 1.90#Rotatable Bonds: 8Polar Surface Area: 138.44Molecular Species: NEUTRALHBA: 10HBD: 1#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: CX Basic pKa: 3.24CX LogP: 0.43CX LogD: 0.43Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.32Np Likeness Score: -1.75
References 1. Zhao Q, Xin L, Liu Y, Liang C, Li J, Jian Y, Li H, Shi Z, Liu H, Cao W.. (2021) Current Landscape and Future Perspective of Oxazolidinone Scaffolds Containing Antibacterial Drugs., 64 (15.0): [PMID:34260235 ] [10.1021/acs.jmedchem.1c00480 ]