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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1295
CHEMBL1295
Compound Name BUTOCONAZOLE
ChEMBL Synonyms BUTOCONAZOLE | FEMSTAT | FEMSTAT 3 | RS-35887 | Gynazole-1 | BUTOCONAZOLE NITRATE | RS-35887-00-10-3 | GYNAZOLE | GYNAZOLE-1
Max Phase 4 (Approved)
Trade Names GYNAZOLE | GYNAZOLE-1 | BUTOCONAZOLE NITRATE | FEMSTAT | FEMSTAT 3
Molecular Formula C19H17Cl3N2S

Additional synonyms for CHEMBL1295 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1
Standard InChI InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-1 ...
Download InChI
Standard InChI Key SWLMUYACZKCSHZ-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1295

Molecule Features

CHEMBL1295 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cytochrome P450 51 inhibitor Cytochrome P450 51 FDA KEGG PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
InfectionD007239EFO:0000544infection3ClinicalTrials

Clinical Data

ClinicalTrials.gov BUTOCONAZOLE
The Cochrane Collaboration BUTOCONAZOLE

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 CHEMBL1295. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.999
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.952
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.832
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.727
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.595



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL4028 Thromboxane-A synthase Rattus norvegicus 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.983
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.711
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.642
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.457
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
411.8 410.0178 6.64 7 17.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.74 6.57 6.49 3 25 0.41

Structural Alerts

There are no structural alerts for CHEMBL1295

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
G01AF15 - butoconazole

ChemSpider ChemSpider:SWLMUYACZKCSHZ-UHFFFAOYSA-N
DailyMed butoconazole nitrate
Wikipedia Butoconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1295



ACToR 67085-13-6 64872-76-0
BindingDB 79206
ChEBI 3240
DrugBank DB00639
DrugCentral 450
eMolecules 901494
EPA CompTox Dashboard DTXSID2048537
Human Metabolome Database HMDB0014777
IBM Patent System 980A3ECF93AAC3899BF9A528CADEC267
KEGG Ligand C08065
LINCS LSM-1344
MolPort MolPort-003-666-530
Nikkaji J418.220K
PharmGKB PA164781353
PubChem 47472
PubChem: Thomson Pharma 14831130
SureChEMBL SCHEMBL44237

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