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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318618
CHEMBL3318618
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17N3O

Additional synonyms for CHEMBL3318618 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NCCCCc1ccccc1)n2cccn2
Standard InChI InChI=1S/C14H17N3O/c18-14(17-12-6-11-16-17)15-10-5-4-9-13-7- ...
Download InChI
Standard InChI Key UJHDXVGWUYNVSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318618

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 2.46 5 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
12.62 - 2.79 2.79 2 18 0.82

Structural Alerts

There are 2 structural alerts for CHEMBL3318618. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UJHDXVGWUYNVSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318618



BindingDB 50052772
PubChem 118526772
SureChEMBL SCHEMBL17276643
ZINC ZINC000299834979

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