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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104956
CHEMBL2104956
Compound Name BEMOTRIZINOL
ChEMBL Synonyms BEMT | FAT 70'884 | Tinosorb S | Bemotrizinol
Max Phase 0
Trade Names
Molecular Formula C38H49N3O5

Additional synonyms for CHEMBL2104956 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)COc1ccc(c(O)c1)c2nc(nc(n2)c3ccc(OCC(CC)CCCC)cc3O)c4 ...
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Standard InChI InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(4 ...
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Standard InChI Key XVAMCHGMPYWHNL-UHFFFAOYSA-N

Molecule Features

CHEMBL2104956 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture 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

Structural Alerts

There are 2 structural alerts for CHEMBL2104956. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104956

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
627.8 627.3672 10.31 18 106.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 - -.31 -.48 4 46 0.11

Compound Cross References

ChemSpider ChemSpider:XVAMCHGMPYWHNL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104956



IBM Patent System C9275572B14DE163B2BE7C1FAF516444
Nikkaji J1.824.435G
PubChem: Thomson Pharma 14789831
SureChEMBL SCHEMBL77320

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