CEFTIBUTEN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC J01DD14
UNII IW71N46B4Y
EPA CompTox DTXSID4045925

Structure

InChI Key UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Smiles Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1
InChI
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N4O6S2
Molecular Weight 410.43
AlogP -0.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 162.92
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Mechanism of Action Action Reference
Bacterial penicillin-binding protein inhibitor INHIBITOR 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
- - - - 84.47-90.54
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 84.47-90.54

Cross References

Resources Reference
ChEBI 3510
ChEMBL CHEMBL1605
DrugBank DB01415
DrugCentral 562
FDA SRS IW71N46B4Y
Human Metabolome Database HMDB0015485
KEGG C08117
PharmGKB PA164744555
SureChEMBL SCHEMBL37054
ZINC ZINC000003871967
CONTENTS