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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL202593
CHEMBL202593
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H33FN6O4S

Additional synonyms for CHEMBL202593 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN5CCC(CCO)C ...
Download SMILES
Standard InChI InChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36 ...
Download InChI
Standard InChI Key YHHMYGXRMGNXTI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL202593

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
580.7 580.2268 4.63 12 121.73 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 8.15 1.77 .95 4 41 0.22

Structural Alerts

There are 1 structural alerts for CHEMBL202593. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YHHMYGXRMGNXTI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL202593



BindingDB 50027191
IBM Patent System 67C229966FD65F76AEA92BABAA5F15F7
PubChem 11692745
PubChem: Thomson Pharma 16797064
SureChEMBL SCHEMBL5046027
ZINC ZINC000028568051

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