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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL420996
CHEMBL420996
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H24N6O5

Additional synonyms for CHEMBL420996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[ ...
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Standard InChI InChI=1S/C16H24N6O5/c1-27-15(24)13(10-11-6-3-2-4-7-11)20-14( ...
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Standard InChI Key KYHOHJBCGGKDLL-STQMWFEESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL420996

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
380.4 380.1808 -0.91 10 174.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 0 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.28 7.38 .07 -.13 1 27 0.1

Structural Alerts

There are 9 structural alerts for CHEMBL420996. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KYHOHJBCGGKDLL-STQMWFEESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL420996



BindingDB 50059646 50369302
PubChem 15547277
ZINC ZINC000013606235

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