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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3671453
CHEMBL3671453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H20F3N7O3

Additional synonyms for CHEMBL3671453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)n1cc(C(=O)C2=CNC(=O)C(=C2)NC(=O)Cn3nc(cc3C)C(F)(F)F)c4c ...
Download SMILES
Standard InChI InChI=1S/C22H20F3N7O3/c1-11(2)31-8-15(14-7-26-10-28-20(14)31 ...
Download InChI
Standard InChI Key ABOVYMHNWMNJJT-UHFFFAOYSA-N

Sources

  • BindingDB Database

Alternate Forms of Compound in ChEMBL


CHEMBL3671453

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
487.4 487.158 3.09 6 127.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.18 3.34 .49 .48 4 35 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL3671453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ABOVYMHNWMNJJT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3671453



BindingDB 135093
PubChem 121331843
SureChEMBL SCHEMBL17745400
ZINC ZINC000261070927

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