CLOXACILLIN

Search structure
Synonyms:
Status: Approved (1974)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J01CF02
UNII: O6X5QGC2VB

Structure
InChI Key LQOLIRLGBULYKD-JKIFEVAISA-N
Smile Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12
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
- 26 - 13000 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 30900 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 41570 - - -
Transporter
- 30900 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Staphylococcal Infections 3 D013203 ClinicalTrials
Enterobacteriaceae Infections 3 D004756 ClinicalTrials
Gram-Positive Bacterial Infections 2 D016908 ClinicalTrials
Mastitis 2 D008413 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

MCS

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 61-72-3
ChEBI 49566
ChEMBL CHEMBL891
DrugBank DB01147
DrugCentral 720
EPA CompTox DTXSID5022853
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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