Details of the Drug

General Information of Drug (ID: DM23Y6K)

Drug Name

LYS228

Synonyms

1810051-96-7 (free acid); 1-((((Z)-1-(2-aminothiazol-4-yl)-2-oxo-2-(((3S,4R)-2-oxo-4-((2-oxooxazolidin-3-yl)methyl)-1-sulfoazetidin-3-yl)amino)ethylidene)amino)oxy)cyclopropane-1-carboxylic acid; SCHEMBL17094584; 1-(((Z)-(1-(2-aminothiazol-4-yl)-2-oxo-2-(((3S,4R)-2-oxo-4-((2-oxooxazolidin-3-yl)methyl)-1-sulfoazetidin-3-yl)amino)ethylidene)amino)oxy)cyclopropanecarboxylic acid; l-(((Z)-(1-(2-aminothiazol-4-yl)-2-oxo-2-(((3S,4R)-2-oxo-4-((2-oxooxazolidin-3-yl)methyl)-1-sulfoazetidin-3-yl)amino)ethylidene)amino)oxy)cyclopropanecarboxylic acid

Indication

Disease Entry	ICD 11	Status	REF
Urinary tract infection	GC08	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

518.5

Logarithm of the Partition Coefficient (xlogp)

-0.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C16H18N6O10S2
IUPAC Name: 1-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S,4R)-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxycyclopropane-1-carboxylic acid
Canonical SMILES: C1CC1(C(=O)O)O/N=C(\\C2=CSC(=N2)N)/C(=O)N[C@H]3[C@H](N(C3=O)S(=O)(=O)O)CN4CCOC4=O
InChI: InChI=1S/C16H18N6O10S2/c17-14-18-7(6-33-14)9(20-32-16(1-2-16)13(25)26)11(23)19-10-8(5-21-3-4-31-15(21)27)22(12(10)24)34(28,29)30/h6,8,10H,1-5H2,(H2,17,18)(H,19,23)(H,25,26)(H,28,29,30)/b20-9+/t8-,10+/m1/s1
InChIKey: FWTGYTRQUBRVDW-UWGJAOEXSA-N

Cross-matching ID

PubChem CID: 118380292
TTD ID: DO75VX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein 3 (Bact mrcA)	TT85JMW	FTSI_ECOLI	Binder	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT03377426) LYS228 PK, Clinical Response, Safety and Tolerability in Patients With Complicated Urinary Tract Infection (cUTI). U.S. National Institutes of Health.
2	Mode of Action of the Monobactam LYS228 and Mechanisms Decreasing In Vitro Susceptibility in Escherichia coli and Klebsiella pneumoniae. Antimicrob Agents Chemother. 2018 Sep 24;62(10):e01200-18.