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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1242856
CHEMBL1242856
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15BrClNO6

Additional synonyms for CHEMBL1242856 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[ ...
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Standard InChI InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14- ...
Download InChI
Standard InChI Key OPIFSICVWOWJMJ-AEOCFKNESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1242856

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
408.6 406.9771 0.76 3 115.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.74 - .61 .61 2 23 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL1242856. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OPIFSICVWOWJMJ-AEOCFKNESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1242856



Brenda 166654 17957 139763 102300
ChEBI 75055
ChemicalBook CB1361872
eMolecules 484819
FDA SRS V595OG374W
IBM Patent System 76CF9D12C7DAEC015B83708AB8C860B0
Mcule MCULE-4838204763
MolPort MolPort-002-894-234
Nikkaji J212.257J
PubChem 65181
PubChem: Thomson Pharma 14904120
SureChEMBL SCHEMBL98837
ZINC ZINC000003861793

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