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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104957
CHEMBL2104957
Compound Name BISOCTRIZOLE
ChEMBL Synonyms TINOSORB M | BISOCTRIZOLE | FAT 75'634 | MBBT
Max Phase 2
Trade Names
Molecular Formula C41H50N6O2

Additional synonyms for CHEMBL2104957 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)CC(C)(C)c1cc(Cc2cc(cc(c2O)n3nc4ccccc4n3)C(C)(C)CC(C) ...
Download SMILES
Standard InChI InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22 ...
Download InChI
Standard InChI Key FQUNFJULCYSSOP-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104957

Molecule Features

CHEMBL2104957 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BISOCTRIZOLE
The Cochrane Collaboration BISOCTRIZOLE

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
658.9 658.3995 11.55 10 101.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 2 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.62 .99 14.48 14.12 6 49 0.15

Structural Alerts

There are no structural alerts for CHEMBL2104957

Compound Cross References

ChemSpider ChemSpider:FQUNFJULCYSSOP-UHFFFAOYSA-N
PubChem SID: 144206094 SID: 225144291

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104957



ACToR 103597-45-1
ChEBI 135865
DrugCentral 3031
eMolecules 505439
EPA CompTox Dashboard DTXSID2046703
FDA SRS 8NT850T0YS
IBM Patent System 8AA77ABDD2BDD1056D87724DCD899C13
Mcule MCULE-5165582050
MolPort MolPort-003-932-099
Nikkaji J94.801B
PubChem 3571576
PubChem: Thomson Pharma 14790245
SureChEMBL SCHEMBL39191
ZINC ZINC000011677911

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