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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3121475
CHEMBL3121475
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H44Br2N4O4

Additional synonyms for CHEMBL3121475 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].[Br-].C[N+](C)(CCCCCCC[N+](C)(C)CC#CCOC1=NOCC1)CCCN2C( ...
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Standard InChI InChI=1S/C29H44N4O4.2BrH/c1-32(2,21-12-13-23-36-27-17-24-37- ...
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Standard InChI Key IEQWLCPCYRLINB-UHFFFAOYSA-L

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3121475

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
512.7 512.3352 3.53 14 68.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 1 8 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -3.11 -3.11 1 37 0.17

Structural Alerts

There are 10 structural alerts for CHEMBL3121475. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IEQWLCPCYRLINB-UHFFFAOYSA-L

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3121475



PubChem 76328901

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