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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2046550
CHEMBL2046550
Compound Name OMOCONAZOLE
ChEMBL Synonyms OMOCONAZOLE NITRATE | 108007 | OMOCONAZOLE
Max Phase 0
Trade Names
Molecular Formula C20H17Cl3N2O2

Additional synonyms for CHEMBL2046550 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C(\OCCOc1ccc(Cl)cc1)/c2ccc(Cl)cc2Cl)\n3ccnc3
Standard InChI InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22 ...
Download InChI
Standard InChI Key JMFOSJNGKJCTMJ-ZHZULCJRSA-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


CHEMBL2046550

Molecule Features

CHEMBL2046550 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov OMOCONAZOLE
The Cochrane Collaboration OMOCONAZOLE

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 CHEMBL2046550. 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
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.908
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.794

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 0.713
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
423.7 422.0356 6.28 7 36.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.21 6.13 6.13 3 27 0.33

Structural Alerts

There are 4 structural alerts for CHEMBL2046550. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01AF - Imidazole derivatives
G01AF16 - omoconazole

D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AC - Imidazole and triazole derivatives
D01AC13 - omoconazole

ChemSpider ChemSpider:JMFOSJNGKJCTMJ-ZHZULCJRSA-N
PubChem SID: 170465847

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2046550



ACToR 105102-19-0 74512-12-2
ChEBI 135685
DrugCentral 1991
EPA CompTox Dashboard DTXSID7057818
FDA SRS GQ8ADD54E1
Nikkaji J33.171F J313.745G
PubChem 3033988
PubChem: Thomson Pharma 14831819
SureChEMBL SCHEMBL149371
ZINC ZINC000001532917

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