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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104266
CHEMBL2104266
Compound Name EPICILLIN
ChEMBL Synonyms SQ 11,302 | DEXACILLIN | EPICILLIN
Max Phase 0
Trade Names
Molecular Formula C16H21N3O4S

Additional synonyms for CHEMBL2104266 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C( ...
Download SMILES
Standard InChI InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)2 ...
Download InChI
Standard InChI Key RPBAFSBGYDKNRG-NJBDSQKTSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104266

Molecule Features

CHEMBL2104266 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 EPICILLIN
The Cochrane Collaboration EPICILLIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104266. 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
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.730

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.964
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.324

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
351.4 351.1253 0.22 4 112.73 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 7.34 1.84 -1.21 0 24 0.49

Structural Alerts

There are 4 structural alerts for CHEMBL2104266. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01C - BETA-LACTAM ANTIBACTERIALS, PENICILLINS
J01CA - Penicillins with extended spectrum
J01CA07 - epicillin

ChemSpider ChemSpider:RPBAFSBGYDKNRG-NJBDSQKTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104266



ACToR 26774-90-3
ChEBI 58974
DrugCentral 1025
EPA CompTox Dashboard DTXSID60181288
FDA SRS 3LU1L73C8Y
IBM Patent System ED01D513E3CE962C76A1532DDF374425
Nikkaji J9.799C
PubChem 71392
SureChEMBL SCHEMBL34063
ZINC ZINC000004215810

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