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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL314539
CHEMBL314539
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27FN4O6S

Additional synonyms for CHEMBL314539 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C3CCC(C3)OC(=O)c4cccc(c4)S(= ...
Download SMILES
Standard InChI InChI=1S/C23H27FN4O6S/c1-3-10-27-20-18(21(29)28(11-4-2)23(27 ...
Download InChI
Standard InChI Key MZGBCGAANFHDOD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL314539

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
506.6 506.1635 2.86 8 133.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 1 10 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.79 1.9 5.24 5.22 3 35 0.37

Structural Alerts

There are 15 structural alerts for CHEMBL314539. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MZGBCGAANFHDOD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL314539



BindingDB 50039696
PubChem 10368912
PubChem: Thomson Pharma 15382447

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