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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2181442
CHEMBL2181442
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H31BrIN

Additional synonyms for CHEMBL2181442 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [I-].CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H ...
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Standard InChI InChI=1S/C25H31BrN.HI/c1-25(2)21-14-13-20(23(25)15-21)17-27( ...
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Standard InChI Key IXXWHYDKYNWDKJ-IUQUCOCYSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2181442

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
425.4 424.1634 6.68 5 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 1 1 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.09 3.09 2 27 0.37

Structural Alerts

There are 7 structural alerts for CHEMBL2181442. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IXXWHYDKYNWDKJ-IUQUCOCYSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2181442



MolPort MolPort-042-624-549
PubChem 71459294
PubChem: Thomson Pharma 163530140

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IXXWHYDKYNWDKJ-IUQUCOCYSA-M spacer
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