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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL199446
CHEMBL199446
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H19FN4O4

Additional synonyms for CHEMBL199446 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3
Standard InChI InChI=1S/C22H19FN4O4/c1-26-18-11-17(25-20(18)21(29)27(2)22(2 ...
Download InChI
Standard InChI Key OTTHALQEWXGENA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL199446

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
422.4 422.139 2.39 5 98.12 NEUTRAL


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
12.31 .46 3.29 3.29 4 31 0.52

Structural Alerts

There are no structural alerts for CHEMBL199446

Compound Cross References

ChemSpider ChemSpider:OTTHALQEWXGENA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL199446



BindingDB 50410670
IBM Patent System 1381B3EC3FBA9676476752388862179F
PubChem 11568001
PubChem: Thomson Pharma 16670286
SureChEMBL SCHEMBL6510798
ZINC ZINC000001491199

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