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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1397
CHEMBL1397
Compound Name POSACONAZOLE
ChEMBL Synonyms C-posaconazole | Noxafil | POSACONAZOLE | SCH 56592
Max Phase 4 (Approved)
Trade Names NOXAFIL
Molecular Formula C37H42F2N8O4

Additional synonyms for CHEMBL1397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[ ...
Download SMILES
Standard InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)3 ...
Download InChI
Standard InChI Key RAGOYPUPXAKGKH-XAKZXMRKSA-N

Sources

  • British National Formulary
  • MMV Pathogen Box
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1397

Molecule Features

CHEMBL1397 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cytochrome P450 51 inhibitor Cytochrome P450 51 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CoccidioidomycosisD003047EFO:0007211coccidioidomycosis3ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials
LeukopeniaD007970EFO:0004233leukopenia3ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
CandidiasisD0021774DailyMed
Granulomatous Disease, ChronicD006105Orphanet:379Chronic granulomatous disease2ClinicalTrials
OnychomycosisD0140092ClinicalTrials
InfectionD007239EFO:0000544infection3ClinicalTrials
NeutropeniaD0095031ClinicalTrials
AspergillosisD001228EFO:0007157aspergillosis3ClinicalTrials

Clinical Data

ClinicalTrials.gov POSACONAZOLE
The Cochrane Collaboration POSACONAZOLE

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
700.8 700.3297 4.57 12 115.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 1 2 12 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.5 4.67 4.57 5 51 0.2

Structural Alerts

There are 1 structural alerts for CHEMBL1397. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J02 - ANTIMYCOTICS FOR SYSTEMIC USE
J02A - ANTIMYCOTICS FOR SYSTEMIC USE
J02AC - Triazole derivatives
J02AC04 - posaconazole

ChemSpider ChemSpider:RAGOYPUPXAKGKH-XAKZXMRKSA-N
DailyMed posaconazole
Wikipedia Posaconazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1397



BindingDB 50181473
Brenda 10249
ChEBI 64355
ChemicalBook CB9946972
DrugBank DB01263
DrugCentral 3483
eMolecules 36367154 32176544
FDA SRS 6TK1G07BHZ
IBM Patent System C5427C09D5E7B58A7B25946C5EBDE592
MolPort MolPort-006-666-426
Nikkaji J760.534J
PDBe X2N
PubChem 468595
PubChem: Drugs of the Future 12014995
PubChem: Thomson Pharma 14888590 14888589
Selleck Posaconazole
SureChEMBL SCHEMBL991747
ZINC ZINC000003938482

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