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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL450950
CHEMBL450950
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H58N2O7S

Additional synonyms for CHEMBL450950 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[ ...
Download SMILES
Standard InChI InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7 ...
Download InChI
Standard InChI Key UMCMPZBLKLEWAF-BCTGSCMUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL450950

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
614.9 614.3965 -1.44 12 155.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 1 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.27 - -4.19 -3.59 0 42 0.12

Structural Alerts

There are 6 structural alerts for CHEMBL450950. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UMCMPZBLKLEWAF-BCTGSCMUSA-N
Wikipedia CHAPS_detergent

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL450950



ACToR 75621-03-3
Brenda 159799 1137
ChEBI 1418
eMolecules 29548979
FDA SRS QBP25342AG
KEGG Ligand C11321
PDBe CPS
PubChem 107670
PubChem: Thomson Pharma 56255756
SureChEMBL SCHEMBL116864

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