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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318628
CHEMBL3318628
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17N3O

Additional synonyms for CHEMBL3318628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cnn(c1)C(=O)NCCCc2ccccc2
Standard InChI InChI=1S/C14H17N3O/c1-12-10-16-17(11-12)14(18)15-9-5-8-13-6- ...
Download InChI
Standard InChI Key WYWPYHXQJDPXGC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318628

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
243.3 243.1372 2.38 4 46.92 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
12.88 .18 2.49 2.49 2 18 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL3318628. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WYWPYHXQJDPXGC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318628



PubChem 118526406
SureChEMBL SCHEMBL17276257
ZINC ZINC000299835531

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