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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1771216
CHEMBL1771216
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H31F3N6O7S

Additional synonyms for CHEMBL1771216 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC( ...
Download SMILES
Standard InChI InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(3 ...
Download InChI
Standard InChI Key MTRATHZFTCSGDT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1771216

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
628.6 628.1927 2.47 13 158 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 2 2 13 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.36 6.4 5.03 4.99 3 43 0.16

Structural Alerts

There are 6 structural alerts for CHEMBL1771216. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MTRATHZFTCSGDT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1771216



BindingDB 50343081
IBM Patent System 491FE21FAEB839A7C63EC08EE0145562
PDBe 3O2
PubChem 20620240
PubChem: Thomson Pharma 124341538
ZINC ZINC000071341734

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