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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL489411
CHEMBL489411
Compound Name AMOROLFINE
ChEMBL Synonyms LOCERYL | LOCERYL CURANAIL | AMOROLFINE | RO 14-4767/000 | OMICUR | AMOROLFINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names LOCERYL | LOCERYL CURANAIL | OMICUR
Molecular Formula C21H35NO

Additional synonyms for CHEMBL489411 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1
Standard InChI InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13- ...
Download InChI
Standard InChI Key MQHLMHIZUIDKOO-AYHJJNSGSA-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


CHEMBL489411

Molecule Features

CHEMBL489411 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OnychomycosisD0140093ClinicalTrials

Clinical Data

ClinicalTrials.gov AMOROLFINE
The Cochrane Collaboration AMOROLFINE

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 CHEMBL489411. 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
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.910
CHEMBL4644 Melanocortin receptor 3 Homo sapiens 0.396
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.322

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.963
CHEMBL4644 Melanocortin receptor 3 Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
317.5 317.2719 4.66 6 12.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.33 5.64 5.37 1 23 0.76

Structural Alerts

There are no structural alerts for CHEMBL489411

Compound Cross References

ATC D - DERMATOLOGICALS
D01 - ANTIFUNGALS FOR DERMATOLOGICAL USE
D01A - ANTIFUNGALS FOR TOPICAL USE
D01AE - Other antifungals for topical use
D01AE16 - amorolfine

ChemSpider ChemSpider:MQHLMHIZUIDKOO-AYHJJNSGSA-N
PubChem SID: 144206074 SID: 170466078 SID: 50112777
Wikipedia Amorolfine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL489411



ACToR 67467-83-8 78613-35-1
ChEBI 599440
ChemicalBook CB1262395 CB92130223 CB4137272
DrugBank DB09056
DrugCentral 188
eMolecules 30512532
EPA CompTox Dashboard DTXSID0046690
IBM Patent System 8A5E6B8844A149A9DC5A11B52A8E2B1C
MolPort MolPort-005-935-695
Nikkaji J389.118F
PubChem 54260
PubChem: Thomson Pharma 14899184 26740253
SureChEMBL SCHEMBL150666

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