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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL221142
CHEMBL221142
Compound Name DYSIHERBAINE
ChEMBL Synonyms Dysiherbaine
Max Phase 0
Trade Names
Molecular Formula C12H20N2O7

Additional synonyms for CHEMBL221142 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H](N)C(=O)O)(O[C@H]12)C ...
Download SMILES
Standard InChI InChI=1S/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7 ...
Download InChI
Standard InChI Key YUSZFKPLFIQTGF-FDNSHYBFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL221142

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
304.3 304.1271 -2.25 5 151.34 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.21 9.25 -1.22 -3.75 0 21 0.38

Structural Alerts

There are 3 structural alerts for CHEMBL221142. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YUSZFKPLFIQTGF-FDNSHYBFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL221142



BindingDB 85740
Guide to Pharmacology 4185
IBM Patent System FC2D3912935C2FAEC8B5548626ABDCE3
Nikkaji J855.382C
PDBe DYH
PubChem 15450383 9839436
PubChem: Thomson Pharma 16923665 14800634
SureChEMBL SCHEMBL12409079
ZINC ZINC000028604440

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