CEPHRADINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 9YA6SX5S4D
EPA CompTox DTXSID4022785

Structure

InChI Key RDLPVSKMFDYCOR-UEKVPHQBSA-N
Smiles CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChI
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O4S
Molecular Weight 349.41
AlogP 0.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 112.73
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -11.72--0.38
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 100.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 100.4
Electrophorus electricus
- - - -
Equus caballus
- - - -

Cross References

Resources Reference
ChEBI 3547
ChEMBL CHEMBL1604
DrugBank DB01333
DrugCentral 576
FDA SRS 9YA6SX5S4D
Human Metabolome Database HMDB0015428
Guide to Pharmacology 4830
KEGG C06897
PharmGKB PA448890
SureChEMBL SCHEMBL3244
ZINC ZINC000003830515
CONTENTS