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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL181327
CHEMBL181327
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H53N11O6

Additional synonyms for CHEMBL181327 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN ...
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Standard InChI InChI=1S/C32H53N11O6/c33-30(34)39-19-9-6-16-26(44)37-17-7-4- ...
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Standard InChI Key XLFVGGLDVJXBRJ-SDHOMARFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL181327

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
687.9 687.418 -0.25 23 278.53 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 11 2 17 13 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.11 13.54 -1.8 -4.8 1 49 0.04

Structural Alerts

There are 9 structural alerts for CHEMBL181327. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLFVGGLDVJXBRJ-SDHOMARFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL181327



BindingDB 50162762
PubChem 44390107
ZINC ZINC000028131737

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