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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1834453
CHEMBL1834453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15BrFN5OS

Additional synonyms for CHEMBL1834453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc2cnc(nc2s1)N3CCC(CC3)Oc4cc(F)ccc4Br
Standard InChI InChI=1S/C16H15BrFN5OS/c17-11-2-1-9(18)7-13(11)24-10-3-5-23( ...
Download InChI
Standard InChI Key WIJFXDQOPDGGOQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1834453

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
424.3 423.0165 3.62 3 77.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.9 3.76 3.76 3 25 0.69

Structural Alerts

There are 4 structural alerts for CHEMBL1834453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WIJFXDQOPDGGOQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1834453



BindingDB 50354672
IBM Patent System A49EB2341A1D99519F9889D4AB846415
PubChem 56675294
SureChEMBL SCHEMBL3013726
ZINC ZINC000072126078

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