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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2113261
CHEMBL2113261
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17F3N2O

Additional synonyms for CHEMBL2113261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]1[C@H](C)CNc2cc3nc(O)cc(c3cc12)C(F)(F)F
Standard InChI InChI=1S/C16H17F3N2O/c1-3-9-8(2)7-20-13-6-14-11(4-10(9)13)12 ...
Download InChI
Standard InChI Key IAOXLWDRNCVJBE-RKDXNWHRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2113261

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 4.51 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 CHEMBL2113261

Compound Cross References

ChemSpider ChemSpider:IAOXLWDRNCVJBE-RKDXNWHRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2113261



BindingDB 50403736
Nikkaji J1.098.261H
PubChem 71459946
ZINC ZINC000028765157

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