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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL23296
CHEMBL23296
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21ClF3NO4S

Additional synonyms for CHEMBL23296 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc3c(noc13)C(F)(F)F
Standard InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(1 ...
Download InChI
Standard InChI Key TZBRFAASYWFUGK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL23296

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
487.9 487.0832 6.64 10 72.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.08 - 6.42 3.24 3 32 0.26

Structural Alerts

There are 2 structural alerts for CHEMBL23296. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZBRFAASYWFUGK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL23296



BindingDB 50126018
Guide to Pharmacology 2688
IBM Patent System 85E8688C9730216FF59A6366A6D07F20
Nikkaji J2.020.100B
PDBe O90
PubChem 9935197
PubChem: Thomson Pharma 14908287
SureChEMBL SCHEMBL2898933
ZINC ZINC000003834054

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