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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 | MBBT | BISOCTRIZOLE | FAT 75'634
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) ...
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Standard InChI InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22 ...
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Standard InChI Key FQUNFJULCYSSOP-UHFFFAOYSA-N

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 ACID


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
4.35 - .94 -2.04 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
eMolecules 505439
EPA CompTox Dashboard DTXSID2046703
FDA SRS 8NT850T0YS
IBM Patent System 8AA77ABDD2BDD1056D87724DCD899C13
Mcule MCULE-5165582050
Nikkaji J94.801B
PubChem 3571576
PubChem: Thomson Pharma 14790245
SureChEMBL SCHEMBL39191

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