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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1927095
CHEMBL1927095
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23F3N6

Additional synonyms for CHEMBL1927095 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1cccc(c1)N2CCN(CCCN\C(=N/C#N)\c3ccccn3)CC2
Standard InChI InChI=1S/C21H23F3N6/c22-21(23,24)17-5-3-6-18(15-17)30-13-11- ...
Download InChI
Standard InChI Key OXXWZHKBQVSZRB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1927095

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
416.5 416.1936 3.13 6 67.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.33 3.53 3.4 2 30 0.34

Structural Alerts

There are 7 structural alerts for CHEMBL1927095. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OXXWZHKBQVSZRB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1927095



BindingDB 50359961
PubChem 56971261
PubChem: Thomson Pharma 135691673
ZINC ZINC000082151136

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