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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1834455
CHEMBL1834455
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15BrFN5O

Additional synonyms for CHEMBL1834455 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(Br)c(OC2CCN(CC2)c3ncnc4[nH]cnc34)c1
Standard InChI InChI=1S/C16H15BrFN5O/c17-12-2-1-10(18)7-13(12)24-11-3-5-23( ...
Download InChI
Standard InChI Key JQTZFZMMDQGUIA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1834455

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
392.2 391.0444 3.3 3 66.93 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.81 6.85 3.49 3.37 3 24 0.74

Structural Alerts

There are 2 structural alerts for CHEMBL1834455. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JQTZFZMMDQGUIA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1834455



BindingDB 50354682
Brenda 193146
IBM Patent System C7D643839CE1D592553432F3B60A7F01
PubChem 56661556
SureChEMBL SCHEMBL4406499
ZINC ZINC000072123079

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