ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL429842
CHEMBL429842
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21ClF2N2

Additional synonyms for CHEMBL429842 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CC(C)(C)Nc2c(C)cc(c(Cl)c12)c3cc(F)c(F)c4cc[nH]c34
Standard InChI InChI=1S/C21H21ClF2N2/c1-10-7-13(14-8-15(23)18(24)12-5-6-25- ...
Download InChI
Standard InChI Key PYHAWYQXRVXAHX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL429842

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
374.9 374.1361 6.77 1 27.82 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.81 6.49 6.49 3 26 0.48

Structural Alerts

There are no structural alerts for CHEMBL429842

Compound Cross References

ChemSpider ChemSpider:PYHAWYQXRVXAHX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL429842



BindingDB 50377338
IBM Patent System 1610903201436AE3BBA577D5A5FDA0F7
PubChem 11566981
PubChem: Thomson Pharma 16669258
SureChEMBL SCHEMBL5499454

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