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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506110
CHEMBL506110
Compound Name SULTAMICILLIN
ChEMBL Synonyms CP-49,952 | SULTAMICILLIN TOSILATE | SULTAMICILLIN | UNASYN
Max Phase 4 (Approved)
Trade Names UNASYN
Molecular Formula C25H30N4O9S2

Additional synonyms for CHEMBL506110 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)c3ccccc3)C(=O)N2[C@H]1C(=O ...
Download SMILES
Standard InChI InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27- ...
Download InChI
Standard InChI Key OPYGFNJSCUDTBT-PMLPCWDUSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL506110

Molecule Features

CHEMBL506110 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov SULTAMICILLIN
The Cochrane Collaboration SULTAMICILLIN

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 CHEMBL506110. 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
CHEMBL5956 Beta-lactamase SHV-1 Escherichia coli 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 0.997
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.991
CHEMBL2407 Elastase 2A Sus scrofa 0.645
CHEMBL5031 Beta-lactamase Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) 0.240

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5956 Beta-lactamase SHV-1 Escherichia coli 1.000
CHEMBL2725 Beta-lactamase Enterobacter cloacae 1.000
CHEMBL2065 Beta-lactamase TEM Escherichia coli 0.999
CHEMBL4114 Beta-lactamase Staphylococcus aureus 0.971
CHEMBL2407 Elastase 2A Sus scrofa 0.925

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
594.7 594.1454 -0.59 7 182.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 2 13 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.15 6.81 1.88 1.8 1 40 0.23

Structural Alerts

There are 9 structural alerts for CHEMBL506110. 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
J01CR - Combinations of penicillins, incl. beta-lactamase inhibitors
J01CR04 - sultamicillin

ChemSpider ChemSpider:OPYGFNJSCUDTBT-PMLPCWDUSA-N
Wikipedia Sultamicillin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506110



ACToR 76497-13-7
ChEBI 51770
ChemicalBook CB8303312
DrugBank DB12127
DrugCentral 2539
eMolecules 36561417 32176291
FDA SRS 65DT0ML581
IBM Patent System 3F255F69FF0B3F69F93BDCF71DBA1B84
MolPort MolPort-006-666-382
Nikkaji J34.488E
PubChem 444022
PubChem: Thomson Pharma 14862620
SureChEMBL SCHEMBL34392
ZINC ZINC000042834847

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