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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL59028
CHEMBL59028
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C45H66N12O6

Additional synonyms for CHEMBL59028 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H] ...
Download SMILES
Standard InChI InChI=1S/C45H66N12O6/c1-6-27(3)26-52-41(61)35(14-10-22-50-44 ...
Download InChI
Standard InChI Key LLIWCAYHKZUTHH-YKRRANDESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL59028

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
871.1 870.5228 1.91 25 303.4 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 10 2 18 14 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.18 13.34 4.25 1.25 3 63 0.03

Structural Alerts

There are 5 structural alerts for CHEMBL59028. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LLIWCAYHKZUTHH-YKRRANDESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL59028



BindingDB 50091759
PubChem 44301581
ZINC ZINC000150572870

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