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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL216053
CHEMBL216053
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H35F2N7O4

Additional synonyms for CHEMBL216053 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN(CCO) ...
Download SMILES
Standard InChI InChI=1S/C29H35F2N7O4/c1-18(2)16-38(9-10-39)8-5-11-42-25-15- ...
Download InChI
Standard InChI Key GTEPNHLYGWAOMI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL216053

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
583.6 583.2719 4.28 15 137.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 1 11 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.86 8.24 3.43 2.53 4 42 0.15

Structural Alerts

There are 2 structural alerts for CHEMBL216053. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTEPNHLYGWAOMI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL216053



BindingDB 26296
IBM Patent System EAEF751B84EB8697F71D6701D168103B
PubChem 10196758
PubChem: Thomson Pharma 15193105
SureChEMBL SCHEMBL3490339
ZINC ZINC000034803044

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