General Information of Drug (ID: DM9IQR6)

Drug Name
BK-218
Synonyms
7-[(3-Chloroisoxazol-5-yl)acetamido]-3-[[(1-methyl-1H-tetrazol-5-yl)thiomethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylic acid sodium salt dihydrate; 7-[2-(3-Chloroisoxazol-5-yl)acetamido]-3-(1-methyl-1H-tetrazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid sodium salt dihydrate
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1
Molecular Weight 493.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 11
Chemical Identifiers
Formula
C15H13ClN7NaO5S2
IUPAC Name
sodium;(6R,7R)-7-[[2-(3-chloro-1,2-oxazol-5-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Canonical SMILES
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CC(=NO4)Cl)SC2)C(=O)[O-].[Na+]
InChI
InChI=1S/C15H14ClN7O5S2.Na/c1-22-15(18-20-21-22)30-5-6-4-29-13-10(12(25)23(13)11(6)14(26)27)17-9(24)3-7-2-8(16)19-28-7;/h2,10,13H,3-5H2,1H3,(H,17,24)(H,26,27);/q;+1/p-1/t10-,13-;/m1./s1
InChIKey
XQPMNRFOIDADDS-HTMVYDOJSA-M
Cross-matching ID
PubChem CID
23666181
CAS Number
110008-56-5
TTD ID
D00ZZH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Penicillin binding protein (Bact PBP) TTJP4SM NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000460)
2 In vitro investigation of BK-218, a new oral and parenteral cephalosporin. Antimicrob Agents Chemother. 1990 Feb;34(2):349-54.