Details of the Drug

General Information of Drug (ID: DM1AEH4)

Drug Name
Avibactam
Synonyms
Avibactam; Avibactam (free acid); Avibactam [USAN:INN]; Avibactam free acid; AVE-1330A free acid; NXL 104; NXL104; Q15410251; SCHEMBL1666807; ZINC9302239; (2S,5R)-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide; 1,6-Diazabicyclo(3.2.1)octane-2-carboxamide, 7-oxo-6-(sulfooxy)-, (1R,2S,5R)-rel-; 1192500-31-4; 396731-14-9; BDBM50339145; CHEBI:85984; CHEMBL1689063; CS-0593; DB09060; HY-14879; UNII-06MFO7817I component NDCUAPJVLWFHHB-UHNVWZDZSA-N; UNII-7352665165
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 265.25
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 2.76 mL/min/kg [1]
Half-life
The concentration or amount of drug in body reduced by one-half in 2.7 - 3.0 hours [1]
Metabolism
The drug is metabolized via the liver []
Unbound Fraction
The unbound fraction of drug in plasma is 0.93% [1]
Vd
The volume of distribution (Vd) of drug is 22.2 L []
Chemical Identifiers
Formula
C7H11N3O6S
IUPAC Name
[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
Canonical SMILES
C1CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N
InChI
NDCUAPJVLWFHHB-UHNVWZDZSA-N
InChIKey
1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
Cross-matching ID
PubChem CID
9835049
ChEBI ID
CHEBI:85984
CAS Number
396731-14-9
DrugBank ID
DB09060
INTEDE ID
DR2138

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-lactamase (blaB)
Main DME 		DE7IH52 AMPC_CITFR Substrate [2], [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Analyses of a ceftazidime-avibactam-resistant Citrobacter freundii isolate carrying blaKPC-2 reveals a heterogenous population and reversible genotype. mSphere. 2018 Sep 26;3(5). pii: e00408-18.
3 Identification and functional characterization of arylamine N-acetyltransferases in eubacteria: evidence for highly selective acetylation of 5-aminosalicylic acid. J Bacteriol. 2001 Jun;183(11):3417-27.