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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL427957
CHEMBL427957
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17F3N2O

Additional synonyms for CHEMBL427957 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H]1C[C@@H](C)Nc2cc3nc(O)cc(c3cc12)C(F)(F)F
Standard InChI InChI=1S/C16H17F3N2O/c1-3-9-4-8(2)20-13-7-14-11(5-10(9)13)12 ...
Download InChI
Standard InChI Key URGLGYJDBXOZEI-BDAKNGLRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL427957

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
310.3 310.1293 4.66 1 45.15 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.43 5.48 3.31 2 22 0.81

Structural Alerts

There are no structural alerts for CHEMBL427957

Compound Cross References

ChemSpider ChemSpider:URGLGYJDBXOZEI-BDAKNGLRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL427957



BindingDB 50076704
PubChem 44264458
ZINC ZINC000003814404

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