O-Phenoxycarbonyl-N-(4-aminobutoxycarbonyl)hydroxylamine 2,2,2-trifluoroacetic acid

ID: ALA4593963

Chembl Id: CHEMBL4593963

PubChem CID: 155569615

Max Phase: Preclinical

Molecular Formula: C15H17F3N2O8

Molecular Weight: 296.28

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)CCCCOC(=O)NOC(=O)Oc1ccccc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C13H16N2O6.C2HF3O2/c14-11(16)8-4-5-9-19-12(17)15-21-13(18)20-10-6-2-1-3-7-10;3-2(4,5)1(6)7/h1-3,6-7H,4-5,8-9H2,(H2,14,16)(H,15,17);(H,6,7)

Standard InChI Key:  ZPELEOBWLDEISS-UHFFFAOYSA-N

Associated Targets(non-human)

ampC Beta-lactamase (730 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: 296.28Molecular Weight (Monoisotopic): 296.1008AlogP: 1.50#Rotatable Bonds: 6
Polar Surface Area: 116.95Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 6.16CX Basic pKa: CX LogP: 1.65CX LogD: 0.86
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.36Np Likeness Score: -0.40

References

1. Malico AA, Dave K, Adediran SA, Pratt RF..  (2019)  Specificity of extended O-aryloxycarbonyl hydroxamates as inhibitors of a class C β-lactamase.,  27  (7): [PMID:30792103] [10.1016/j.bmc.2019.02.023]

Source