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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118730
CHEMBL118730
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL118730 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(O)c(C#N)c2CCC(Cc12)c3ccccn3
Standard InChI InChI=1S/C16H15N3O/c1-10-13-8-11(15-4-2-3-7-18-15)5-6-12(13) ...
Download InChI
Standard InChI Key NSBMVGZCTOZZRS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118730

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 2.63 1 69.8 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.78 2.15 1.75 2 20 0.86

Structural Alerts

There are no structural alerts for CHEMBL118730

Compound Cross References

ChemSpider ChemSpider:NSBMVGZCTOZZRS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118730



IBM Patent System 34628C1EBC906DE391418DD21708C156
PubChem 13772058
SureChEMBL SCHEMBL7266450

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