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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL122005
CHEMBL122005
Compound Name (S)-WILLARDIINE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H9N3O4

Additional synonyms for CHEMBL122005 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CN1C=CC(=O)NC1=O)C(=O)O
Standard InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2, ...
Download InChI
Standard InChI Key FACUYWPMDKTVFU-BYPYZUCNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL122005

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
199.2 199.0593 -4.5 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 9.03 -.95 -3.46 0 14 0.42

Structural Alerts

There are 2 structural alerts for CHEMBL122005. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FACUYWPMDKTVFU-BYPYZUCNSA-N
PubChem SID: 90341076

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL122005



ACToR 21416-43-3
BindingDB 17661
Brenda 46961
ChEBI 57543 15851
DrugBank DB04129
eMolecules 595475
IBM Patent System C5A44AA5532B76B3D10718D8F29DA3C2
KEGG Ligand C03584
Metabolights MTBLC57543 MTBLC15851
MolPort MolPort-003-959-938
Nikkaji J15.977H
PDBe HWD
PubChem 440053 25200769
PubChem: Thomson Pharma 16903116
Rhea 57543
SureChEMBL SCHEMBL401191
ZINC ZINC000000901774

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