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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL990
CHEMBL990
Compound Name BUTENAFINE
ChEMBL Synonyms Mentax-TC | MENTAX | LOTRIMIN ULTRA | MENTAX-TC | BUTENAFINE | KP-363 | BUTENAFINE HYDROCHLORIDE | Mentax
Max Phase 4 (Approved)
Trade Names MENTAX-TC | LOTRIMIN ULTRA | MENTAX
Molecular Formula C23H27N

Additional synonyms for CHEMBL990 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(Cc1ccc(cc1)C(C)(C)C)Cc2cccc3ccccc23
Standard InChI InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-2 ...
Download InChI
Standard InChI Key ABJKWBDEJIDSJZ-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • 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


CHEMBL990

Molecule Features

CHEMBL990 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule 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
Squalene monooxygenase inhibitor Squalene monooxygenase PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
TineaD014005EFO:0007510tinea4DailyMed
Tinea PedisD014008EFO:0007512tinea pedis1ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov BUTENAFINE
The Cochrane Collaboration BUTENAFINE

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 CHEMBL990. 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
CHEMBL220 Acetylcholinesterase Homo sapiens 0.999
CHEMBL1075319 Transient receptor potential cation channel subfamily M member 8 Homo sapiens 0.976
CHEMBL1855 Gonadotropin-releasing hormone receptor Homo sapiens 0.967
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.614
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.212

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL220 Acetylcholinesterase Homo sapiens 1.000
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.989
CHEMBL1075319 Transient receptor potential cation channel subfamily M member 8 Homo sapiens 0.982
CHEMBL1855 Gonadotropin-releasing hormone receptor Homo sapiens 0.963
CHEMBL1961783 Nuclear receptor subfamily 1 group D member 1 Homo sapiens 0.616
CHEMBL5763 Cholinesterase Equus caballus 0.492
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.361
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.291

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
317.5 317.2143 5.77 4 3.24 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.87 6 5.41 3 24 0.59

Structural Alerts

There are no structural alerts for CHEMBL990

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE23 - butenafine

ChemSpider ChemSpider:ABJKWBDEJIDSJZ-UHFFFAOYSA-N
DailyMed butenafine hydrochloride
PubChem SID: 144205282 SID: 170465093 SID: 29215487
Wikipedia Butenafine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL990



ACToR 101828-21-1
BindingDB 50436713
ChEBI 3238
DrugBank DB01091
DrugCentral 444
eMolecules 901492
EPA CompTox Dashboard DTXSID7040657
FDA SRS 91Y494NL0X
Human Metabolome Database HMDB0015223
IBM Patent System 391D8DBC19DA7D3713CC43CFFC040B24
KEGG Ligand C08067
LINCS LSM-5956
MolPort MolPort-002-885-811
Nikkaji J276.436I
PharmGKB PA164745478
PubChem 2484
PubChem: Thomson Pharma 14874583
SureChEMBL SCHEMBL65526
ZINC ZINC000001530975

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