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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94284
CHEMBL94284
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18BrN5O3

Additional synonyms for CHEMBL94284 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CCC)c2[nH]c(NC(=O)CBr)nc2C1=O
Standard InChI InChI=1S/C13H18BrN5O3/c1-3-5-18-10-9(11(21)19(6-4-2)13(18)22 ...
Download InChI
Standard InChI Key FBEOSWGQTJLNDR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL94284

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
372.2 371.0593 1.04 6 101.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.51 .87 2.76 2.58 2 22 0.74

Structural Alerts

There are 13 structural alerts for CHEMBL94284. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FBEOSWGQTJLNDR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94284



BindingDB 50039684
Nikkaji J602.073I
PubChem 10451887
PubChem: Thomson Pharma 15473443
ZINC ZINC000100739123

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