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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2179093
CHEMBL2179093
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H18N4O2

Additional synonyms for CHEMBL2179093 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=Nc2c1cnn2C3CCOCC3)Cc4ccccc4
Standard InChI InChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(1 ...
Download InChI
Standard InChI Key HACIQJUXQZLQEN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2179093

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
310.4 310.143 2.06 3 72.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.92 .84 .3 .29 3 23 0.8

Structural Alerts

There are no structural alerts for CHEMBL2179093

Compound Cross References

ChemSpider ChemSpider:HACIQJUXQZLQEN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2179093



BindingDB 50397850
IBM Patent System 2B63038C6F7A7BF6C9F92CFCE75CFAAE
PubChem: Thomson Pharma 85287070
SureChEMBL SCHEMBL7885787
ZINC ZINC000095572285

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