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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201750
CHEMBL201750
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H21BrN4O5

Additional synonyms for CHEMBL201750 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OCC(=O)Nc2ccc(Br)cc2)ccc1c3cc4N(C)C(=O)N(C)C(=O)c4[nH ...
Download SMILES
Standard InChI InChI=1S/C23H21BrN4O5/c1-27-18-11-17(26-21(18)22(30)28(2)23( ...
Download InChI
Standard InChI Key FDOSHTFSNUWZRF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL201750

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
513.4 512.0695 3.02 6 107.35 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 9 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.44 - 3.75 3.75 4 33 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL201750. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FDOSHTFSNUWZRF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201750



BindingDB 50410667
IBM Patent System 27BF372A185400A3F38383EC4FDC95D9
PubChem 11642035
PubChem: Thomson Pharma 16745294
SureChEMBL SCHEMBL6510526
ZINC ZINC000001491200

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