ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308479
CHEMBL1308479
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19BrN2O

Additional synonyms for CHEMBL1308479 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1nc(O)c(Br)c(n1)C(C)(C)C
Standard InChI InChI=1S/C12H19BrN2O/c1-11(2,3)8-7(13)9(16)15-10(14-8)12(4,5 ...
Download InChI
Standard InChI Key YCYLFXSMISNSMK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308479

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
287.2 286.0681 3.54 0 46.01 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.46 3.52 2.55 1 16 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL1308479. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YCYLFXSMISNSMK-UHFFFAOYSA-N
PubChem SID: 22412573

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308479



eMolecules 8198311
EPA CompTox Dashboard DTXSID60356479
Mcule MCULE-5461138930
MolPort MolPort-002-799-583
PubChem 824739
ZINC ZINC000008855188

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