N-[[(5S)-3-[3-fluoro-4-[4-[(E)-(5-nitro-2-furyl)methyleneamino]piperazin-1-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

ID: ALA4475872

Chembl Id: CHEMBL4475872

PubChem CID: 155537742

Max Phase: Preclinical

Molecular Formula: C21H23FN6O6

Molecular Weight: 474.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C21H23FN6O6/c1-14(29)23-11-17-13-27(21(30)34-17)15-2-4-19(18(22)10-15)25-6-8-26(9-7-25)24-12-16-3-5-20(33-16)28(31)32/h2-5,10,12,17H,6-9,11,13H2,1H3,(H,23,29)/b24-12+/t17-/m0/s1

Standard InChI Key:  NFDGGZDPXDPXGV-KZKMUKRCSA-N

Alternative Forms

  1. Parent:

    ALA4475872

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Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterococcus faecium (13803 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: UnknownTopical: 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: 474.45Molecular Weight (Monoisotopic): 474.1663AlogP: 1.94#Rotatable Bonds: 7
Polar Surface Area: 133.76Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 0HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.51CX LogP: 1.17CX LogD: 1.17
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.37Np Likeness Score: -1.86

References

1. Hou Y, Dong Y, Ye T, Jiang J, Ding L, Qin M, Ding X, Zhao Y..  (2019)  Synthesis and antibacterial evaluation of novel oxazolidinone derivatives containing a piperidinyl moiety.,  29  (23): [PMID:31676225] [10.1016/j.bmcl.2019.126746]
2. 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