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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1296
CHEMBL1296
Compound Name CEFOTIAM
ChEMBL Synonyms CGP-14221/E | CEFOTIAM HEXETIL HYDROCHLORIDE | ABBOTT-48999 | CEFOTIAM HYDROCHLORIDE | SCE 963 | CERADON | Pansporin | Ceradon | CEFOTIAM
Max Phase 4 (Approved)
Trade Names CERADON | Pansporin
Molecular Formula C18H23N9O4S3

Additional synonyms for CHEMBL1296 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3= ...
Download SMILES
Standard InChI InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6 ...
Download InChI
Standard InChI Key QYQDKDWGWDOFFU-IUODEOHRSA-N

Sources

  • AstraZeneca Deposited Data
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1296

Molecule Features

CHEMBL1296 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Bacterial penicillin-binding protein inhibitor Bacterial penicillin-binding protein PubMed

Clinical Data

ClinicalTrials.gov CEFOTIAM
The Cochrane Collaboration CEFOTIAM

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1296. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.940
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.383
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.238

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.816
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.281
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.222
CHEMBL4143 Calpain 2 Sus scrofa 0.202

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
525.6 525.1035 -0.65 10 172.46 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 3 2 13 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.57 8.02 .23 -2.36 2 34 0.26

Structural Alerts

There are 5 structural alerts for CHEMBL1296. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01D - OTHER BETA-LACTAM ANTIBACTERIALS
J01DC - Second-generation cephalosporins
J01DC07 - cefotiam

ChemSpider ChemSpider:QYQDKDWGWDOFFU-IUODEOHRSA-N
Wikipedia Cefotiam

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1296



ACToR 61622-34-2
Brenda 16652
ChEBI 355510
DrugBank DB00229
DrugCentral 548
eMolecules 31229753
EPA CompTox Dashboard DTXSID6022763
FDA SRS 91W6Z2N718
Human Metabolome Database HMDB0014374
IBM Patent System 89D03878B8C11D8CE486C467D6391881
LINCS LSM-2022
Nikkaji J18.083A
PharmGKB PA164749298
PubChem 43708
PubChem: Thomson Pharma 14763007 14836521
SureChEMBL SCHEMBL149538
ZINC ZINC000003830445

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/QYQDKDWGWDOFFU-IUODEOHRSA-N spacer
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