ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1303603
CHEMBL1303603
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15BrN2O2S

Additional synonyms for CHEMBL1303603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(cc1)N2C(=O)CC(N3CCSCC3)C2=O
Standard InChI InChI=1S/C14H15BrN2O2S/c15-10-1-3-11(4-2-10)17-13(18)9-12(14 ...
Download InChI
Standard InChI Key WPWSMMJCDHPQHG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1303603

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
355.3 354.0038 2.13 2 40.62 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.57 3.03 3.03 1 20 0.76

Structural Alerts

There are 3 structural alerts for CHEMBL1303603. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WPWSMMJCDHPQHG-UHFFFAOYSA-N
PubChem SID: 26660587

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1303603



eMolecules 2086802
Mcule MCULE-8947092463
MolPort MolPort-000-722-090
PubChem 2855109

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