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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1095284
CHEMBL1095284
Compound Name CEFATRIZINE
ChEMBL Synonyms CEFATRIZINE | BL-S640
Max Phase 0
Trade Names
Molecular Formula C18H18N6O5S2

Additional synonyms for CHEMBL1095284 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3) ...
Download SMILES
Standard InChI InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-1 ...
Download InChI
Standard InChI Key UOCJDOLVGGIYIQ-PBFPGSCMSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1095284

Molecule Features

CHEMBL1095284 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CEFATRIZINE
The Cochrane Collaboration CEFATRIZINE

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 CHEMBL1095284. 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 0.997

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.294
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.287

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
462.5 462.078 0.04 7 174.53 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.64 7.17 -1.07 -4.07 2 31 0.28

Structural Alerts

There are 3 structural alerts for CHEMBL1095284. 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
J01DB - First-generation cephalosporins
J01DB07 - cefatrizine

ChemSpider ChemSpider:UOCJDOLVGGIYIQ-PBFPGSCMSA-N
PubChem SID: 124896641 SID: 144206927
Wikipedia Cefatrizine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1095284



ACToR 51627-14-6
ChEBI 131730
DrugBank DB13266
DrugCentral 529
eMolecules 30513169
EPA CompTox Dashboard DTXSID7022752
FDA SRS 8P4W949T8K
IBM Patent System 4482205D943430750F01B3E2FBF8E802 A6D3B0C6AAEA9EBCE46AD7144F21D6EB
LINCS LSM-43263
Nikkaji J11.176G
PubChem 6410758
PubChem: Thomson Pharma 15008939
SureChEMBL SCHEMBL49503
ZINC ZINC000003830404

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