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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL120795
CHEMBL120795
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H22Cl2O2S

Additional synonyms for CHEMBL120795 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCCSCCCCCCc1ccc(Cl)cc1Cl
Standard InChI InChI=1S/C16H22Cl2O2S/c17-14-9-8-13(15(18)12-14)6-3-1-2-4-10 ...
Download InChI
Standard InChI Key MULKPOLTBSDJDV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL120795

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
349.3 348.0718 5.9 11 62.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 2 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 - 6.02 3.32 1 21 0.51

Structural Alerts

There are 5 structural alerts for CHEMBL120795. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MULKPOLTBSDJDV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL120795



BindingDB 50053011
PubChem 10689120
PubChem: Thomson Pharma 15722890
ZINC ZINC000013758155

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