ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1451277
CHEMBL1451277
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H16N2O3S

Additional synonyms for CHEMBL1451277 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCc1ccccn1.CS(=O)(=O)O
Standard InChI InChI=1S/C8H12N2.CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;1-5(2,3)4/h2 ...
Download InChI
Standard InChI Key FUWLKZQYMWTFBA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1451277

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
136.2 136.1 0.84 3 24.92 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.75 -.02 -2.45 1 10 0.67

Structural Alerts

There are no structural alerts for CHEMBL1451277

Compound Cross References

ChemSpider ChemSpider:FUWLKZQYMWTFBA-UHFFFAOYSA-N
PubChem SID: 11113033 SID: 144204337 SID: 170465694

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1451277



ACToR 54856-23-4
eMolecules 887529
EPA CompTox Dashboard DTXSID1045588
FDA SRS M2S8P6LJ5S
Mcule MCULE-5013046031
MolPort MolPort-001-795-038
PubChem 6420033
SureChEMBL SCHEMBL195108

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