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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1934029
CHEMBL1934029
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17BrN2O3

Additional synonyms for CHEMBL1934029 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1c(C)nc(OCC)c(C#N)c1c2ccc(Br)cc2
Standard InChI InChI=1S/C18H17BrN2O3/c1-4-23-17-14(10-20)16(12-6-8-13(19)9- ...
Download InChI
Standard InChI Key ZKDBHJQRLCSUJT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1934029

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
389.3 388.0423 4.27 5 72.21 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.39 5.39 2 24 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL1934029. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZKDBHJQRLCSUJT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1934029



PubChem 57327214
PubChem: Thomson Pharma 136329266
ZINC ZINC000082157594

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