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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1490145
CHEMBL1490145
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H17BrN2O2

Additional synonyms for CHEMBL1490145 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(NC(=O)CN2CCOCC2)c(Br)c1
Standard InChI InChI=1S/C13H17BrN2O2/c1-10-2-3-12(11(14)8-10)15-13(17)9-16- ...
Download InChI
Standard InChI Key PMSVRKZIDVXHAH-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1490145

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
313.2 312.0473 2.03 3 41.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.54 5.05 1.62 1.62 1 18 0.93

Structural Alerts

There are 2 structural alerts for CHEMBL1490145. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PMSVRKZIDVXHAH-UHFFFAOYSA-N
PubChem SID: 47201226

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1490145



eMolecules 1287247
Mcule MCULE-4635781549
MolPort MolPort-000-395-543
PubChem 856353
ZINC ZINC000019791430

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