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(R)-3-((S)-3-(4-bromophenyl)-2-oxooxazolidin-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide ID: ALA4569495
Chembl Id: CHEMBL4569495
PubChem CID: 118050571
Max Phase: Preclinical
Molecular Formula: C14H17BrN2O6S
Molecular Weight: 421.27
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@](C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O
Standard InChI: InChI=1S/C14H17BrN2O6S/c1-14(12(18)16-20,24(2,21)22)7-11-8-17(13(19)23-11)10-5-3-9(15)4-6-10/h3-6,11,20H,7-8H2,1-2H3,(H,16,18)/t11-,14+/m0/s1
Standard InChI Key: FWVQOSCCQXOVGR-SMDDNHRTSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 421.27Molecular Weight (Monoisotopic): 419.9991AlogP: 1.47#Rotatable Bonds: 5Polar Surface Area: 113.01Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.67CX Basic pKa: ┄CX LogP: 0.71CX LogD: 0.69Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.55Np Likeness Score: -0.75
References 1. Lee PS, Lapointe G, Madera AM, Simmons RL, Xu W, Yifru A, Tjandra M, Karur S, Rico A, Thompson K, Bojkovic J, Xie L, Uehara K, Liu A, Shu W, Bellamacina C, McKenney D, Morris L, Tonn GR, Osborne C, Benton BM, McDowell L, Fu J, Sweeney ZK.. (2018) Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline., 61 (20): [PMID:30226381 ] [10.1021/acs.jmedchem.8b01287 ]