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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440498
CHEMBL440498
Compound Name
ChEMBL Synonyms RS-130830
Max Phase 0
Trade Names
Molecular Formula C19H20ClNO6S

Additional synonyms for CHEMBL440498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Standard InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6- ...
Download InChI
Standard InChI Key ROSNVSQTEGHUKU-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440498

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
425.9 425.07 3.21 6 101.93 NEUTRAL


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
9.27 - 2.98 2.97 2 28 0.54

Structural Alerts

There are 6 structural alerts for CHEMBL440498. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ROSNVSQTEGHUKU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440498



BindingDB 11863
Brenda 25737 206430
DrugBank DB08490
EPA CompTox Dashboard DTXSID90172907
FDA SRS 2QD3F58224
IBM Patent System 02C1FE7F8E71B8610A47D5653347E95D
LINCS LSM-45524
MolPort MolPort-039-139-617
Nikkaji J1.445.988J
PDBe RS1
PubChem 3342298
PubChem: Thomson Pharma 14831961
SureChEMBL SCHEMBL2381112
ZINC ZINC000001488366

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