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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL180641
CHEMBL180641
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H22ClNO4S

Additional synonyms for CHEMBL180641 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(CC1)(c2ccccc2)S(=O)(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C20H22ClNO4S/c1-2-26-19(23)22-14-12-20(13-15-22,16- ...
Download InChI
Standard InChI Key IZUORZWWEJPTQV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL180641

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
407.9 407.0958 4.26 4 63.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.66 3.66 2 27 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL180641. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IZUORZWWEJPTQV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL180641



BindingDB 28961
PubChem 25263467
ZINC ZINC000028340459

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