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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL90745
CHEMBL90745
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20FN5O5S

Additional synonyms for CHEMBL90745 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2[nH]c(NC(=O)c3ccc(cc3)S(=O)(=O)F)nc2C1=O
Standard InChI InChI=1S/C18H20FN5O5S/c1-3-9-23-14-13(16(26)24(10-4-2)18(23) ...
Download InChI
Standard InChI Key MJXSWDVTVSUXNH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL90745

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
437.5 437.1169 1.62 7 135.92 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
7.12 .45 4.51 4.24 3 30 0.54

Structural Alerts

There are 14 structural alerts for CHEMBL90745. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MJXSWDVTVSUXNH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL90745



BindingDB 50039682
Nikkaji J602.060G
PubChem 10048706
PubChem: Thomson Pharma 15032236
ZINC ZINC000100739107

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