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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2179138
CHEMBL2179138
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C35H51N5O5S

Additional synonyms for CHEMBL2179138 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c2cc3N(C)S(=O)(=O)C ...
Download SMILES
Standard InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36- ...
Download InChI
Standard InChI Key WPEFUXWXSZSMFS-NAYUSWPISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2179138

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
653.9 653.3611 3.99 14 132.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 1 10 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.94 6.5 5.56 5.54 3 46 0.21

Structural Alerts

There are 1 structural alerts for CHEMBL2179138. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WPEFUXWXSZSMFS-NAYUSWPISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2179138



BindingDB 50398472
PubChem 71459108
PubChem: Thomson Pharma 163473791
SureChEMBL SCHEMBL15299677
ZINC ZINC000095572172

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