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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1564141
CHEMBL1564141
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13NO

Additional synonyms for CHEMBL1564141 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1
Standard InChI InChI=1S/C14H13NO/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5 ...
Download InChI
Standard InChI Key DBOHWMPKJCJANT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1564141

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
211.3 211.0997 2.51 1 20.31 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.41 -.03 -.04 0 16 0.66

Structural Alerts

There are 9 structural alerts for CHEMBL1564141. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DBOHWMPKJCJANT-UHFFFAOYSA-N
PubChem SID: 26666761

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1564141



ACToR 23302-83-2
BindingDB 88937
Brenda 113783
eMolecules 1851067
EPA CompTox Dashboard DTXSID70293129
IBM Patent System A5C47E2FDA3F4B3E358AA1127194D383
Mcule MCULE-9940373821
MolPort MolPort-002-045-654
Nikkaji J621.007D J621.006F J1.019.018E
PubChem 258436
PubChem: Thomson Pharma 14748913 15121195
SureChEMBL SCHEMBL1454345
ZINC ZINC000100113402

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