ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318623
CHEMBL3318623
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H15N3O2

Additional synonyms for CHEMBL3318623 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(OCCCCc1ccccc1)n2cc(cn2)C#N
Standard InChI InChI=1S/C15H15N3O2/c16-10-14-11-17-18(12-14)15(19)20-9-5-4- ...
Download InChI
Standard InChI Key XLQTWTDBODFVPM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318623

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
269.3 269.1164 2.76 5 67.91 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.65 2.65 2 20 0.78

Structural Alerts

There are 3 structural alerts for CHEMBL3318623. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLQTWTDBODFVPM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318623



BindingDB 50052777
PubChem 118709008
ZINC ZINC000299835570

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