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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL89939
CHEMBL89939
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H22FN5O5S

Additional synonyms for CHEMBL89939 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2[nH]c(CNC(=O)c3cccc(c3)S(=O)(=O)F)nc2C1=O
Standard InChI InChI=1S/C19H22FN5O5S/c1-3-8-24-16-15(18(27)25(9-4-2)19(24)2 ...
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Standard InChI Key VDVSSKIIVMPSPR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL89939

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
451.5 451.1326 1.29 8 135.92 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
8.01 .93 3.2 3.08 3 31 0.5

Structural Alerts

There are 14 structural alerts for CHEMBL89939. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VDVSSKIIVMPSPR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL89939



BindingDB 50039675
Nikkaji J602.078J
PubChem 10026817
PubChem: Thomson Pharma 15008407
ZINC ZINC000012405650

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