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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL123132
CHEMBL123132
Compound Name
ChEMBL Synonyms 5-Fluorowillardiine | (S)-5-Fluorowillardiine
Max Phase 0
Trade Names
Molecular Formula C7H8FN3O4

Additional synonyms for CHEMBL123132 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CN1C=C(F)C(=O)NC1=O)C(=O)O
Standard InChI InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1 ...
Download InChI
Standard InChI Key DBWPFHJYSTVBCZ-BYPYZUCNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL123132

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
217.2 217.0499 -4.59 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 -1.17 -3.83 0 15 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL123132. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DBWPFHJYSTVBCZ-BYPYZUCNSA-N
PubChem SID: 11113439
Wikipedia 5-Fluorowillardiine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL123132



ACToR 140187-23-1
BindingDB 50060635
ChEBI 42549
DrugBank DB02966
eMolecules 6842916
EPA CompTox Dashboard DTXSID1042609
Guide to Pharmacology 4070
IBM Patent System 686E4F7CB9D5EB17C77D0FEBFB1F5385
Metabolights MTBLC42549
MolPort MolPort-003-983-499
Nikkaji J669.185D
PDBe FWD
PubChem 126569
SureChEMBL SCHEMBL5000789
ZINC ZINC000002530708

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