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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL426028
CHEMBL426028
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H28N4O3S

Additional synonyms for CHEMBL426028 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CS
Standard InChI InChI=1S/C20H28N4O3S/c1-12(2)8-16(23-18(25)11-28)20(27)24-17 ...
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Standard InChI Key QNARFGGMEFFQAS-IRXDYDNUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL426028

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
404.5 404.1882 1.4 9 103.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 5 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.21 - 2.69 2.63 2 28 0.41

Structural Alerts

There are 8 structural alerts for CHEMBL426028. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNARFGGMEFFQAS-IRXDYDNUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL426028



BindingDB 50291445
PubChem 44382905
SureChEMBL SCHEMBL6413828
ZINC ZINC000003812214

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