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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL379054
CHEMBL379054
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C42H50N8O6

Additional synonyms for CHEMBL379054 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H](Cc1ccc2ccccc2c1)N3CCN([C@@H](CCCN=C(N)N)C3=O)C( ...
Download SMILES
Standard InChI InChI=1S/C42H50N8O6/c1-27(51)47-34(24-29-15-18-33(52)19-16-2 ...
Download InChI
Standard InChI Key KYOVLZCJSUXUJI-NBRFXYHLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL379054

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
762.9 762.3853 1.77 16 212.55 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 6 2 14 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.83 13.44 1.24 -.76 4 56 0.06

Structural Alerts

There are 5 structural alerts for CHEMBL379054. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KYOVLZCJSUXUJI-NBRFXYHLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL379054



BindingDB 50189010
PubChem 44415914
ZINC ZINC000095612780

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