DICLOXACILLIN SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 4HZT2V9KX0
EPA CompTox DTXSID2049002
Parent Compound: DICLOXACILLIN

Structure

InChI Key SIGZQNJITOWQEF-VICXVTCVSA-M
Smiles Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].O.[Na+]
InChI
InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-1/t13-,14+,17-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18Cl2N3NaO6S
Molecular Weight 510.33
AlogP 3.2
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 30.0

Pharmacology

Mechanism of Action Action Reference
Penicillin-binding protein inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 676.08 - 370 9.757-11.45
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 676.08 - 370 9.757-11.45

Cross References

Resources Reference
ChEBI 52019
ChEMBL CHEMBL1200701
FDA SRS 4HZT2V9KX0
KEGG C13756
PubChem 23675786
SureChEMBL SCHEMBL41515
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