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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL235905
CHEMBL235905
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21F3N4O2

Additional synonyms for CHEMBL235905 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)N(C)C)C(F)(F)F
Standard InChI InChI=1S/C22H21F3N4O2/c1-27(2)14-4-6-15(7-5-14)28-13-12-18-1 ...
Download InChI
Standard InChI Key OJHOOIOSDPIZFU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL235905

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
430.4 430.1617 4.93 5 50.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.17 4.84 4.84 3 31 0.58

Structural Alerts

There are no structural alerts for CHEMBL235905

Compound Cross References

ChemSpider ChemSpider:OJHOOIOSDPIZFU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL235905



BindingDB 19018
PubChem 23635753
PubChem: Thomson Pharma 46498708
ZINC ZINC000014969503

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