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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1092879
CHEMBL1092879
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H19N3

Additional synonyms for CHEMBL1092879 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(Cn2c(ccc2c3ccccc3)c4ccccc4)n1
Standard InChI InChI=1S/C22H19N3/c23-22-13-7-12-19(24-22)16-25-20(17-8-3-1- ...
Download InChI
Standard InChI Key YHVWXXWLRGWNEE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1092879

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
325.4 325.1579 4.85 4 43.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.87 4.44 4.44 4 25 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1092879. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHVWXXWLRGWNEE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1092879



BindingDB 50315007
Brenda 162296
IBM Patent System A18276BDFC3483E85FBA5F426F00F9A4
PubChem 11573395
PubChem: Thomson Pharma 16675729
SureChEMBL SCHEMBL3018386
ZINC ZINC000035839500

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