CLOXACILLIN

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Synonyms
Status
Molecule Category Free-form
ATC J01CF02
UNII O6X5QGC2VB
EPA CompTox DTXSID5022853

Structure

InChI Key LQOLIRLGBULYKD-JKIFEVAISA-N
Smiles Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChI
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18ClN3O5S
Molecular Weight 435.89
AlogP 2.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 112.74
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 4-26 - - -
Transporter
- 4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 26 - 0.2-2.3 -
Klebsiella pneumoniae
- 4 - - -
Salmonella enterica subsp. enterica serovar Newport
- 4 - - -

Related Entries

Cross References

Resources Reference
ChEBI 49566
ChEMBL CHEMBL891
DrugBank DB01147
DrugCentral 720
FDA SRS O6X5QGC2VB
Human Metabolome Database HMDB0015278
Guide to Pharmacology 11126
KEGG C06923
PDB CXN
PharmGKB PA449059
PubChem 6098
SureChEMBL SCHEMBL2953
ZINC ZINC000003875417
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