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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL90720
CHEMBL90720
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H26FN5O5S

Additional synonyms for CHEMBL90720 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2[nH]c(CCCNC(=O)c3cccc(c3)S(=O)(=O)F)nc2C1= ...
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Standard InChI InChI=1S/C21H26FN5O5S/c1-3-11-26-18-17(20(29)27(12-4-2)21(26 ...
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Standard InChI Key NDOXGECHRSCPAH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL90720

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
479.5 479.1639 1.73 10 135.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.03 2.01 3.6 3.59 3 33 0.34

Structural Alerts

There are 15 structural alerts for CHEMBL90720. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDOXGECHRSCPAH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL90720



BindingDB 50039691
Nikkaji J602.080A
PubChem 10435244
PubChem: Thomson Pharma 15455025
ZINC ZINC000012405652

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