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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL409153
CHEMBL409153
Compound Name ISAVUCONAZOLE
ChEMBL Synonyms CRESEMBA | Isavuconazole
Max Phase 4 (Approved)
Trade Names CRESEMBA
Molecular Formula C22H17F2N5OS

Additional synonyms for CHEMBL409153 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F
Standard InChI InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25 ...
Download InChI
Standard InChI Key DDFOUSQFMYRUQK-RCDICMHDSA-N

Sources

  • British National Formulary
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL409153

Molecule Features

CHEMBL409153 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
Kidney DiseasesD007674EFO:0003086kidney disease1ClinicalTrials
AspergillosisD001228EFO:0007157aspergillosis2ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome2ClinicalTrials

Clinical Data

ClinicalTrials.gov ISAVUCONAZOLE
The Cochrane Collaboration ISAVUCONAZOLE

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
437.5 437.1122 4.24 6 87.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.42 2.7 3.1 3.1 4 31 0.49

Structural Alerts

There are no structural alerts for CHEMBL409153

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J02 - ANTIMYCOTICS FOR SYSTEMIC USE
J02A - ANTIMYCOTICS FOR SYSTEMIC USE
J02AC - Triazole derivatives
J02AC05 - isavuconazole

ChemSpider ChemSpider:DDFOUSQFMYRUQK-RCDICMHDSA-N
Wikipedia Isavuconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL409153



ACToR 241479-67-4
ChEBI 85979
DrugBank DB11633
EPA CompTox Dashboard DTXSID2058251
FDA SRS 60UTO373KE
IBM Patent System C7CF38BCD0190E06A005DB995834F657 AF714261328365CDAFCD880456D48D10
MolPort MolPort-039-139-689
Nikkaji J1.733.414J
PubChem 6918485
PubChem: Drugs of the Future 12015361
PubChem: Thomson Pharma 14856922
SureChEMBL SCHEMBL939038
ZINC ZINC000001485935

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