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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1830620
CHEMBL1830620
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C42H45BF2N6O5S

Additional synonyms for CHEMBL1830620 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(=[N+]4[B ...
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Standard InChI InChI=1S/C42H45BF2N6O5S/c44-43(45)50-31(14-15-32(50)26-33-16 ...
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Standard InChI Key XSDXBRNBCVMTEE-JLHYYAGUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1830620

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
794.7 794.3233 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - - - -0

Structural Alerts

There are no structural alerts for CHEMBL1830620

Compound Cross References

ChemSpider ChemSpider:XSDXBRNBCVMTEE-JLHYYAGUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1830620



BindingDB 50423823
PubChem 54758320
PubChem: Thomson Pharma 131484957

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