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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121388
CHEMBL121388
Compound Name
ChEMBL Synonyms (S)-5-Chlorowillardiine
Max Phase 0
Trade Names
Molecular Formula C7H8ClN3O4

Additional synonyms for CHEMBL121388 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CN1C=C(Cl)C(=O)NC1=O)C(=O)O
Standard InChI InChI=1S/C7H8ClN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h ...
Download InChI
Standard InChI Key HEHLSRRDKJVHOM-BYPYZUCNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL121388

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
233.6 233.0203 -4.13 3 112.73 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.12 9.6 -.28 -2.92 0 15 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL121388. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HEHLSRRDKJVHOM-BYPYZUCNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121388



ACToR 140187-24-2
BindingDB 50060632
Nikkaji J565.514E
PDBe CWD
PubChem 44152410

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