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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106548
CHEMBL2106548
Compound Name CLOMETOCILLIN
ChEMBL Synonyms CLOMETOCILLIN
Max Phase 0
Trade Names
Molecular Formula C17H18Cl2N2O5S

Additional synonyms for CHEMBL2106548 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccc(Cl) ...
Download SMILES
Standard InChI InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(2 ...
Download InChI
Standard InChI Key JKXQBIZCQJLVOS-GSNLGQFWSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2106548

Molecule Features

CHEMBL2106548 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CLOMETOCILLIN
The Cochrane Collaboration CLOMETOCILLIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106548. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.263

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
433.3 432.0313 2.31 5 95.94 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.44 - 3.51 -.21 1 27 0.69

Structural Alerts

There are 3 structural alerts for CHEMBL2106548. 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
J01CE - Beta-lactamase sensitive penicillins
J01CE07 - clometocillin

ChemSpider ChemSpider:JKXQBIZCQJLVOS-GSNLGQFWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106548



ACToR 1926-49-4
ChEBI 131732
DrugCentral 699
EPA CompTox Dashboard DTXSID20172859
IBM Patent System 4A4F374794F044854F41B0C1DF46E6F9
Nikkaji J7.818B
PubChem 71807
PubChem: Thomson Pharma 16850226
SureChEMBL SCHEMBL34352

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