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

Alternative Forms

  1. Parent:

    ALA5289486

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus (1748 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 516.53Molecular Weight (Monoisotopic): 516.2245AlogP: 1.90#Rotatable Bonds: 8
Polar Surface Area: 138.44Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 3.24CX LogP: 0.43CX LogD: 0.43
Aromatic 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]

Source