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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL202241
CHEMBL202241
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H29FN6O4S

Additional synonyms for CHEMBL202241 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCOCC5
Standard InChI InChI=1S/C27H29FN6O4S/c1-36-23-14-21-22(15-24(23)38-9-3-6-34 ...
Download InChI
Standard InChI Key LADMWECVCSKFPZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL202241

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
552.6 552.1955 4.26 11 110.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 1 10 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.03 6.98 .89 .74 4 39 0.26

Structural Alerts

There are 2 structural alerts for CHEMBL202241. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LADMWECVCSKFPZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL202241



BindingDB 50027188
PubChem 11548500
PubChem: Thomson Pharma 16650640
ZINC ZINC000028568625

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