Details of the Drug

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)

MIA Detail

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.