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Lithium salt of 6-hydroxy-3-oxo-1,8-diphenyl-2-oxa-4,7-diaza-6-phosphadecan-10-oic acid 6-oxide

ID: ALA45440

Chembl Id: CHEMBL45440

PubChem CID: 44290785

Max Phase: Preclinical

Molecular Formula: C18H19Li2N2O6P

Molecular Weight: 392.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C([O-])CC(NP(=O)([O-])CNC(=O)OCc1ccccc1)c1ccccc1.[Li+].[Li+]

Standard InChI:  InChI=1S/C18H21N2O6P.2Li/c21-17(22)11-16(15-9-5-2-6-10-15)20-27(24,25)13-19-18(23)26-12-14-7-3-1-4-8-14;;/h1-10,16H,11-13H2,(H,19,23)(H,21,22)(H2,20,24,25);;/q;2*+1/p-2

Standard InChI Key:  HAMUQHNRQCSZQL-UHFFFAOYSA-L

Associated Targets(non-human)

bla Beta-lactamase TEM (457 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ampC Beta-lactamase (730 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
blaZ Beta-lactamase (285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
shv5 SHV-5 extended spectrum beta-lactamase (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
bla Beta-lactamase OXA-1 (59 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pse4 Beta-lactamase PSE-4 (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 392.35Molecular Weight (Monoisotopic): 392.1137AlogP: 2.86#Rotatable Bonds: 9
Polar Surface Area: 124.96Molecular Species: ACIDHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 3.05CX Basic pKa: CX LogP: 1.89CX LogD: -3.43
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.48Np Likeness Score: -0.11

References

1. Bateson JH, Gasson BC, Khushi T, Neale JE, Payne DJ, Tolson DA, Walker G.  (1994)  The synthesis and serine -lactamase inhibitory activity of some phosphonamidate analogues of dipeptides,  (14): [10.1016/S0960-894X(00)80358-3]

Source