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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL356846
CHEMBL356846
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17F3N6O2

Additional synonyms for CHEMBL356846 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nn(CC(F)(F)F)c(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c1C(=O)O
Standard InChI InChI=1S/C21H17F3N6O2/c1-12-18(20(31)32)17(30(27-12)11-21(22 ...
Download InChI
Standard InChI Key VVBSIPJTMWPGIV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL356846

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
442.4 442.1365 3.89 6 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.76 .6 4.13 -.01 4 32 0.47

Structural Alerts

There are no structural alerts for CHEMBL356846

Compound Cross References

ChemSpider ChemSpider:VVBSIPJTMWPGIV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL356846



PubChem 10670846
PubChem: Thomson Pharma 15703606
ZINC ZINC000013760990

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