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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL236789
CHEMBL236789
Compound Name MONASTROL
ChEMBL Synonyms Monastrol
Max Phase 0
Trade Names
Molecular Formula C14H16N2O3S

Additional synonyms for CHEMBL236789 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1=C(C)NC(=S)NC1c2cccc(O)c2
Standard InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11) ...
Download InChI
Standard InChI Key LOBCDGHHHHGHFA-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL236789

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
292.4 292.0882 1.75 3 70.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.63 - 2.83 2.83 1 20 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL236789. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LOBCDGHHHHGHFA-UHFFFAOYSA-N
PubChem SID: 26752158 SID: 26752159 SID: 533788
Wikipedia Monastrol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL236789



Atlas monastrol
BindingDB 175356
Brenda 40811 24881
ChEBI 75382
eMolecules 592317 2528316
EPA CompTox Dashboard DTXSID10388124
IBM Patent System FC58965686933281A77903041E521653
LINCS LSM-1809
Mcule MCULE-4594335775
MolPort MolPort-000-676-468 MolPort-000-207-634
Nikkaji J1.229.496D
PubChem 2987927
PubChem: Thomson Pharma 15345256
SureChEMBL SCHEMBL3168349

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