CEFTIBUTEN

Search structure
Synonyms:
Status: Approved (1995)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: J01DD14
UNII: IW71N46B4Y

Structure
InChI Key UNJFKXSSGBWRBZ-BJCIPQKHSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Bacterial penicillin-binding protein 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
- - - - 85

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pyelonephritis 3 D011704 ClinicalTrials
Osteomyelitis 0 D010019 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 3510
ChEMBL CHEMBL1605
DrugBank DB01415
DrugCentral 562
EPA CompTox DTXSID4045925
FDA SRS IW71N46B4Y
Human Metabolome Database HMDB0015485
KEGG C08117
PharmGKB PA164744555
SureChEMBL SCHEMBL37054
ZINC ZINC000003871967
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