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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058693
CHEMBL2058693
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H29FN6O2

Additional synonyms for CHEMBL2058693 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CCNC(=O)c2cc(CC3=NNC(=O)C4=C3NCCC4)ccc2F)CC1
Standard InChI InChI=1S/C22H29FN6O2/c1-28-9-11-29(12-10-28)8-7-25-21(30)17- ...
Download InChI
Standard InChI Key LTXGZFJBIQKXCW-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058693

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
428.5 428.2336 0.84 6 93.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.78 7.58 -.51 -.95 2 31 0.63

Structural Alerts

There are no structural alerts for CHEMBL2058693

Compound Cross References

ChemSpider ChemSpider:LTXGZFJBIQKXCW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058693



BindingDB 50387929
IBM Patent System 9448EB0E0738A9B817FB30B53C939579
PubChem 69323356
SureChEMBL SCHEMBL5130401
ZINC ZINC000084689191

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