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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL499808
CHEMBL499808
Compound Name CASPOFUNGIN
ChEMBL Synonyms MK-0991 | L-743872 | CASPOFUNGIN ACETATE | CASPOFUNGIN | CANCIDAS | MK-991
Max Phase 4 (Approved)
Trade Names CANCIDAS | CASPOFUNGIN ACETATE
Molecular Formula C52H88N10O15

Additional synonyms for CHEMBL499808 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[ ...
Download SMILES
Standard InChI InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13- ...
Download InChI
Standard InChI Key JYIKNQVWKBUSNH-OGZDCFRISA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL499808

Molecule Features

CHEMBL499808 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
1,3-beta-glucan synthase inhibitor 1,3-beta-glucan synthase DailyMed
1,3-beta-glucan synthase inhibitor 1,3-beta-glucan synthase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Wounds and InjuriesD014947EFO:0000546injury2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer3ClinicalTrials
Candidiasis, OralD002180EFO:0007406oral candidiasis3ClinicalTrials
CandidiasisD0021774DailyMed
InfectionD007239EFO:0000544infection3ClinicalTrials
ClinicalTrials
AspergillosisD001228EFO:0007157aspergillosis2ClinicalTrials
ClinicalTrials
Candidiasis, InvasiveD058365EFO:1001283Candidiasis, Invasive3ClinicalTrials
ClinicalTrials
CandidemiaD058387EFO:1001282Candidemia4DailyMed

Clinical Data

ClinicalTrials.gov CASPOFUNGIN
The Cochrane Collaboration CASPOFUNGIN

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
1093.3 1092.6431 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - - - -0

Structural Alerts

There are no structural alerts for CHEMBL499808

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J02 - ANTIMYCOTICS FOR SYSTEMIC USE
J02A - ANTIMYCOTICS FOR SYSTEMIC USE
J02AX - Other antimycotics for systemic use
J02AX04 - caspofungin

ChemSpider ChemSpider:JYIKNQVWKBUSNH-OGZDCFRISA-N
DailyMed caspofungin acetate
Wikipedia Caspofungin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL499808



IBM Patent System 2F9C07ACC1505E656847023893034EDE
PharmGKB PA164743013
PubChem 2826718
PubChem: Thomson Pharma 14816929 14816928
SureChEMBL SCHEMBL6726364

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