ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1418
CHEMBL1418
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19NO6S

Additional synonyms for CHEMBL1418 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4OS(=O)( ...
Download SMILES
Standard InChI InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-5-13(24-25(20,21)22)16 ...
Download InChI
Standard InChI Key FSUXDJDFTDDUJZ-KBQPJGBKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1418

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
365.4 365.0933 1.03 2 96.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-4 7.89 .78 -1.88 1 25 0.6

Structural Alerts

There are 7 structural alerts for CHEMBL1418. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FSUXDJDFTDDUJZ-KBQPJGBKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1418



ACToR 23095-84-3
BindingDB 50189247
EPA CompTox Dashboard DTXSID20177662
IBM Patent System 6CE8B0F582E421C3C396258729EB44C2
Nikkaji J441.727E
PubChem 44414829 5484063
PubChem: Thomson Pharma 115946435
SureChEMBL SCHEMBL1536014

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