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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118470
CHEMBL118470
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL118470 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(O)c(C#N)c2CC(CCc12)c3ccncc3
Standard InChI InChI=1S/C16H15N3O/c1-10-13-3-2-12(11-4-6-18-7-5-11)8-14(13) ...
Download InChI
Standard InChI Key WQSIMKQSKMGGEX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118470

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 2.78 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 2.27 1.86 2 20 0.86

Structural Alerts

There are no structural alerts for CHEMBL118470

Compound Cross References

ChemSpider ChemSpider:WQSIMKQSKMGGEX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118470



PubChem 44345286

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