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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

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL174535



BindinDB 50083894
IBM Patent System 0DEB89ABEB63C82CC53CC84724D6E751
IBM Patents US20100317619 US20080108605 US20060003995 US20100261711 US20040082573 US7235656 US20100004226 US20070054881 US7119196 US20070299058 US20100130481 US7618958 US20070049580
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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