ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2063403
CHEMBL2063403
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H16N2OS

Additional synonyms for CHEMBL2063403 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1N[C@H]2CS[C@@H](CCCCC#C)[C@H]2N1
Standard InChI InChI=1S/C11H16N2OS/c1-2-3-4-5-6-9-10-8(7-15-9)12-11(14)13-1 ...
Download InChI
Standard InChI Key MGFIEEWTLUFGHD-GUBZILKMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2063403

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
224.3 224.0983 1.35 4 41.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.89 - 2.35 2.35 0 15 0.43

Structural Alerts

There are 7 structural alerts for CHEMBL2063403. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MGFIEEWTLUFGHD-GUBZILKMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2063403



BindingDB 50388933
PDBe BC4
PubChem 70696937
SureChEMBL SCHEMBL14822342
ZINC ZINC000084707038

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