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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66649
CHEMBL66649
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14BrN5O2

Additional synonyms for CHEMBL66649 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C)n2c(Br)c(nc2nc1OC)c3noc(C)n3
Standard InChI InChI=1S/C13H14BrN5O2/c1-5-8-6(2)19-10(14)9(11-15-7(3)21-18- ...
Download InChI
Standard InChI Key FWDYRPKITUPZOU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66649

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
352.2 351.0331 2.73 3 78.34 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.86 1.86 3 21 0.72

Structural Alerts

There are 2 structural alerts for CHEMBL66649. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWDYRPKITUPZOU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66649



Nikkaji J420.218J
PubChem 14873529
ZINC ZINC000013822383

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