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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2435739
CHEMBL2435739
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL2435739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)Nc1ccc2nc3ccccc3nc2c1
Standard InChI InChI=1S/C16H15N3O/c1-2-5-16(20)17-11-8-9-14-15(10-11)19-13- ...
Download InChI
Standard InChI Key PKEQOMWQTRJSKO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2435739

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
265.3 265.1215 3.52 3 54.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.57 1.5 3.2 3.2 3 20 0.74

Structural Alerts

There are 3 structural alerts for CHEMBL2435739. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PKEQOMWQTRJSKO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2435739



PubChem 73349412
ZINC ZINC000096935017

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