Details of the Drug

General Information of Drug (ID: DMNZ6XH)

• Drug Name: VNRX-5133
• Synonyms: Taniborbactam; UNII-8IGQ156Z07; 8IGQ156Z07; 1613267-49-4; (3R)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid; (3~{R})-3-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid; Taniborbactam [INN]; Taniborbactam [USAN]; Taniborbactam (USAN/INN); VNRX5133; CHEMBL4463697; CHEMBL4584705; CHEMBL4594290; SCHEMBL15778142; SCHEMBL15778144; SCHEMBL15779391; GTPL10774; WHO 10817; HY-109124; CS-0078360; D11718; (3R)-3-(((trans-4-((2-Aminoethyl)amino)cyclohexyl)acetyl)amino)-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid; (R)-3-(2-((1S,4R)-rel-4-((2-Aminoethyl)amino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid; (R)-3-(2-(trans-4-(2-aminoethylamino)cyclohexyl)acetamido)-2-hydroxy-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid; 2H-1,2-Benzoxaborin-8-carboxylic acid, 3-((2-(trans-4-((2-aminoethyl)amino)cyclohexyl)acetyl)amino)-3,4-dihydro-2-hydroxy-, (3R)-

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 389.3
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 7
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 7
• Chemical Identifiers:
  Formula: C19H28BN3O5
  IUPAC Name: (3R)-3-[[2-[4-(2-aminoethylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
  Canonical SMILES: B1([C@H](CC2=C(O1)C(=CC=C2)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)O
  InChI: InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12?,14?,16-/m0/s1
  InChIKey: PFZUWUXKQPRWAL-PXCJXSSVSA-N
• Cross-matching ID:
  PubChem CID: 76902493
  CAS Number: 1613267-49-4
  UNII: 8IGQ156Z07
  DrugBank ID: DB16338
  TTD ID: DT30FV
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Staphylococcus Beta-lactamase (Stap-coc blaZ)	TTHI19T	BLAC_STAAU	Inhibitor	[2]

References

• [1] ClinicalTrials.gov (NCT02955459) VNRX-5133 SAD/MAD Safety and PK in Healthy Adult Volunteers. U.S. National Institutes of Health.
• [2] Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo--lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections. J Med Chem. 2020 Mar 26;63(6):2789-2801.