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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL469590
CHEMBL469590
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19BrN4OS

Additional synonyms for CHEMBL469590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC(Cc1ccccc1)NC(=O)c2cc(Br)c(s2)c3ccnc4[nH]ccc34
Standard InChI InChI=1S/C21H19BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4 ...
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Standard InChI Key FLJNUPIJNHQZPV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL469590

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
455.4 454.0463 4.35 6 83.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.9 8.25 2.9 1.54 4 28 0.4

Structural Alerts

There are 2 structural alerts for CHEMBL469590. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FLJNUPIJNHQZPV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL469590



BindingDB 50278693
IBM Patent System 4F43E8B367161D7B89727951CD861FCA
PubChem 24804134
PubChem: Thomson Pharma 49750258
SureChEMBL SCHEMBL4584538

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