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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44833
CHEMBL44833
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H22N8O4

Additional synonyms for CHEMBL44833 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])C(=O)N
Standard InChI InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15- ...
Download InChI
Standard InChI Key KUZKVXUOMSVPOA-BQBZGAKWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL44833

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
318.3 318.1764 -3.28 10 215.28 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 7 1 12 10 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.96 8.9 -3.8 -6.66 0 22 0.07

Structural Alerts

There are 10 structural alerts for CHEMBL44833. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KUZKVXUOMSVPOA-BQBZGAKWSA-N
PubChem SID: 29217600

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44833



BindingDB 50072407 22030
Brenda 26382
DrugBank DB01821
IBM Patent System D03DCF973742724B0B72564CB0D26825
PDBe DP1
PubChem 656910
PubChem: Thomson Pharma 14752569 15445150
SureChEMBL SCHEMBL14123717
ZINC ZINC000012501145

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