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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL174535
CHEMBL174535
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H14N2O

Additional synonyms for CHEMBL174535 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)CN=C(c2ccccc2)c3cc(ccc13)C#C
Standard InChI InChI=1S/C18H14N2O/c1-3-13-9-10-16-15(11-13)18(14-7-5-4-6-8- ...
Download InChI
Standard InChI Key FESCSZDQOFYRDR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL174535

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
274.3 274.1106 3.63 1 32.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.49 3.19 3.19 2 21 0.74

Structural Alerts

There are 2 structural alerts for CHEMBL174535. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FESCSZDQOFYRDR-UHFFFAOYSA-N
Wikipedia QH-II-66

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL174535



BindingDB 50083894
EPA CompTox Dashboard DTXSID70431640
IBM Patent System 0DEB89ABEB63C82CC53CC84724D6E751
Nikkaji J1.266.944E
PubChem 9838431
PubChem: Thomson Pharma 14799428
SureChEMBL SCHEMBL2871536

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