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(R)-3-((R)-3-(4-bromophenyl)-4,5-dihydroisoxazol-5-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide ID: ALA4472717
Chembl Id: CHEMBL4472717
PubChem CID: 155535795
Max Phase: Preclinical
Molecular Formula: C14H17BrN2O5S
Molecular Weight: 405.27
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@](C[C@H]1CC(c2ccc(Br)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
Standard InChI: InChI=1S/C14H17BrN2O5S/c1-14(13(18)16-19,23(2,20)21)8-11-7-12(17-22-11)9-3-5-10(15)6-4-9/h3-6,11,19H,7-8H2,1-2H3,(H,16,18)/t11-,14-/m1/s1
Standard InChI Key: WNFNXHZRQVQPET-BXUZGUMPSA-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: 405.27Molecular Weight (Monoisotopic): 404.0042AlogP: 1.64#Rotatable Bonds: 5Polar Surface Area: 105.06Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.67CX Basic pKa: 2.31CX LogP: 1.04CX LogD: 1.02Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.57Np Likeness Score: -0.65
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 ]