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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL88128
CHEMBL88128
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H25BrN4O4

Additional synonyms for CHEMBL88128 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C3CCC(C3)OC(=O)CBr
Standard InChI InChI=1S/C18H25BrN4O4/c1-3-7-22-16-14(17(25)23(8-4-2)18(22)2 ...
Download InChI
Standard InChI Key DHSWQSKKSQHZGX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL88128

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
441.3 440.1059 2.28 7 98.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.79 1.91 3.02 3 2 27 0.53

Structural Alerts

There are 15 structural alerts for CHEMBL88128. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DHSWQSKKSQHZGX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL88128



BindingDB 50039674
PubChem 10455955
PubChem: Thomson Pharma 15477733

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