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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL83597
CHEMBL83597
Compound Name
ChEMBL Synonyms CP-135807
Max Phase 0
Trade Names
Molecular Formula C19H21N5O2

Additional synonyms for CHEMBL83597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCC[C@@H]1Cc2c[nH]c3ccc(Nc4ncccc4[N+](=O)[O-])cc23
Standard InChI InChI=1S/C19H21N5O2/c1-23-9-3-4-15(23)10-13-12-21-17-7-6-14( ...
Download InChI
Standard InChI Key YPFIYPNOWVPAPR-OAHLLOKOSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL83597

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
351.4 351.1695 3.85 5 87.09 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.32 3.27 .54 3 26 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL83597. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YPFIYPNOWVPAPR-OAHLLOKOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL83597



ACToR 151272-90-1
BindingDB 50039564
eMolecules 31507457
EPA CompTox Dashboard DTXSID10164748
IBM Patent System 3571B680FD29C59D47F46848B75C1077
MolPort MolPort-023-276-928
PubChem 5487088
PubChem: Thomson Pharma 14778551
SureChEMBL SCHEMBL7851221
ZINC ZINC000003793347

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