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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 ...
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Standard InChI Key DBWPFHJYSTVBCZ-BYPYZUCNSA-N

Structural Alerts

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

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

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
BindinDB 50060635
ChEBI 42549
DrugBank DB02966
eMolecules 6842916
Guide to Pharmacology 4070
IBM Patent System 686E4F7CB9D5EB17C77D0FEBFB1F5385
IBM Patents US20100196354 US20080220441 WO2008127291A2 US20100144868 EP2084519A2 US20090018086
MolPort MolPort-003-983-499
Nikkaji J669.185D
PDBe FWD
PubChem 126569
SureChEMBL SCHEMBL5000789
ZINC ZINC02530708

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