ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120799
CHEMBL120799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14FN3

Additional synonyms for CHEMBL120799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(cc1)c2c3CCCn3nc2c4ccccn4
Standard InChI InChI=1S/C17H14FN3/c18-13-8-6-12(7-9-13)16-15-5-3-11-21(15)2 ...
Download InChI
Standard InChI Key ASRLFBGOPXVFBZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120799

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
279.3 279.1172 3.83 2 30.71 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
- 1.83 4.06 4.06 3 21 0.71

Structural Alerts

There are no structural alerts for CHEMBL120799

Compound Cross References

ChemSpider ChemSpider:ASRLFBGOPXVFBZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120799



BindingDB 50148660
IBM Patent System DC1BD9367AEEB705C927C317B674AEAE
PubChem 21992496
SureChEMBL SCHEMBL412969
ZINC ZINC000027181762

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