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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL298817
CHEMBL298817
Compound Name ALBACONAZOLE
ChEMBL Synonyms Albaconazole | UR-9825
Max Phase 2
Trade Names
Molecular Formula C20H16ClF2N5O2

Additional synonyms for CHEMBL298817 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](N1C=Nc2cc(Cl)ccc2C1=O)[C@](O)(Cn3cncn3)c4ccc(F)cc4F
Standard InChI InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18) ...
Download InChI
Standard InChI Key UHIXWHUVLCAJQL-MPBGBICISA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL298817

Molecule Features

CHEMBL298817 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OnychomycosisD0140092ClinicalTrials
VulvovaginitisD014848EFO:1001240vulvovaginitis2ClinicalTrials

Clinical Data

ClinicalTrials.gov ALBACONAZOLE
The Cochrane Collaboration ALBACONAZOLE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
431.8 431.0961 3.07 5 85.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.64 2.73 4.71 4.71 4 30 0.52

Structural Alerts

There are no structural alerts for CHEMBL298817

Compound Cross References

ChemSpider ChemSpider:UHIXWHUVLCAJQL-MPBGBICISA-N
Wikipedia Albaconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL298817



ACToR 187949-02-6
BindingDB 50011477
Brenda 155117
DrugBank DB12073
eMolecules 36751579
EPA CompTox Dashboard DTXSID3058244
FDA SRS YDW24Y8IAB
IBM Patent System D04AB7A733DBAA6E52C6DED46E96330B
MolPort MolPort-006-391-843
Nikkaji J964.270F
PubChem 208952
PubChem: Drugs of the Future 12015107
PubChem: Thomson Pharma 14832302
SureChEMBL SCHEMBL1262830
ZINC ZINC000000602086

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