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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2179137
CHEMBL2179137
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H47N5O5S

Additional synonyms for CHEMBL2179137 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/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34- ...
Download InChI
Standard InChI Key LWOMHNWWEBISDH-NSGJQZOKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2179137

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
625.8 625.3298 3.22 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 4.64 4.63 3 44 0.22

Structural Alerts

There are 1 structural alerts for CHEMBL2179137. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LWOMHNWWEBISDH-NSGJQZOKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2179137



BindingDB 50398473
PubChem 71457260
PubChem: Thomson Pharma 163473790
ZINC ZINC000095578666

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