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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3309326
CHEMBL3309326
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N4O

Additional synonyms for CHEMBL3309326 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NCc1ccc(cc1)c2ccccc2)c3nc[nH]n3
Standard InChI InChI=1S/C16H14N4O/c21-16(15-18-11-19-20-15)17-10-12-6-8-14( ...
Download InChI
Standard InChI Key LWFLKINLHZTTRN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3309326

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
278.3 278.1168 2.4 4 70.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.96 .71 2.98 2.96 3 21 0.77

Structural Alerts

There are no structural alerts for CHEMBL3309326

Compound Cross References

ChemSpider ChemSpider:LWFLKINLHZTTRN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3309326



BindingDB 50048526
Brenda 206387
PubChem 118705753
ZINC ZINC000299838177

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