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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058921
CHEMBL2058921
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27FN6O3

Additional synonyms for CHEMBL2058921 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C(=O)N1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)C4=C3NCCC4)ccc2F
Standard InChI InChI=1S/C22H27FN6O3/c1-27(2)22(32)29-10-8-28(9-11-29)21(31) ...
Download InChI
Standard InChI Key KPICWBKXUKUCNP-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058921

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
442.5 442.2129 1.3 3 101.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.79 3.41 .34 .34 2 32 0.75

Structural Alerts

There are no structural alerts for CHEMBL2058921

Compound Cross References

ChemSpider ChemSpider:KPICWBKXUKUCNP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058921



BindingDB 50387940
IBM Patent System C1705574E2147C1DDD4FFB82573A58CE
PubChem 25122608
PubChem: Thomson Pharma 56446808
SureChEMBL SCHEMBL5131368
ZINC ZINC000084689726

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