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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL314213
CHEMBL314213
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19N5O2

Additional synonyms for CHEMBL314213 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
Standard InChI InChI=1S/C17H19N5O2/c1-21(2)9-7-12-11-19-15-6-5-13(10-14(12) ...
Download InChI
Standard InChI Key SZQUYNBBTURBHB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL314213

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
325.4 325.1539 3.32 6 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
- 9.46 3.25 1.26 3 24 0.54

Structural Alerts

There are 4 structural alerts for CHEMBL314213. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SZQUYNBBTURBHB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL314213



BindingDB 50039565
IBM Patent System E2B9364B6F56CD43BD691EC4F74E759F
PubChem 10381677
PubChem: Thomson Pharma 15396737
SureChEMBL SCHEMBL7841509
ZINC ZINC000003793340

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