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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL181204
CHEMBL181204
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H24Cl2N2O5S

Additional synonyms for CHEMBL181204 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2
Standard InChI InChI=1S/C20H24Cl2N2O5S/c1-3-10-23-20(26)29-13-14(2)24(19-11 ...
Download InChI
Standard InChI Key YPEBFRLSFJTTLH-CQSZACIVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL181204

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
475.4 474.0783 4.21 9 95.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.6 - 2.38 2.38 2 30 0.57

Structural Alerts

There are 3 structural alerts for CHEMBL181204. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YPEBFRLSFJTTLH-CQSZACIVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL181204



BindingDB 28960
IBM Patent System B23B04B93D59F5CBB2C2BCD908B69206
PubChem 11488357
PubChem: Thomson Pharma 16590038
SureChEMBL SCHEMBL6400307
ZINC ZINC000028346183

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