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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL202198
CHEMBL202198
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H31FN6O4S

Additional synonyms for CHEMBL202198 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
Standard InChI InChI=1S/C27H31FN6O4S/c1-3-34(9-10-35)8-5-11-38-24-15-22-21( ...
Download InChI
Standard InChI Key MFOBAPCLZHKNOA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL202198

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
554.7 554.2112 4.24 14 121.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.03 8.4 1.74 .7 4 39 0.2

Structural Alerts

There are 3 structural alerts for CHEMBL202198. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MFOBAPCLZHKNOA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL202198



BindingDB 50027190
IBM Patent System D794A348298C5DDE68BF341A09B7068B
PubChem 11504974
PubChem: Thomson Pharma 16606831
SureChEMBL SCHEMBL5049573
ZINC ZINC000028568133

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