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EBI Databases Small Molecules ChEMBL Database CHEMBL39071

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL39071
CHEMBL39071
Compound Name ISOGUVACINE
ChEMBL Synonyms Isoguvacine | Isoguvacine Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C6H9NO2

Additional synonyms for CHEMBL39071 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1=CCNCC1
Standard InChI InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
Standard InChI Key KRVDMABBKYMBHG-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL39071

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
127.1 127.0633 -2.72 1 49.33 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.63 11.51 .67 -1.83 0 9 0.4

Structural Alerts

There are 1 structural alerts for CHEMBL39071. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KRVDMABBKYMBHG-UHFFFAOYSA-N
PubChem SID: 11111207 SID: 11113420 SID: 26751658 SID: 50104353 SID: 90340567

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL39071



ACToR 64603-90-3
BindingDB 50032955
ChEBI 34799
eMolecules 1934248
EPA CompTox Dashboard DTXSID30214855
FDA SRS YTF580771Y
Guide to Pharmacology 4226
IBM Patent System 4E24B29DFA66C5A1F11257E81F445EF6
KEGG Ligand C13694
MolPort MolPort-000-006-397
Nikkaji J668.315K
PubChem 3765 7059534
PubChem: Drugs of the Future 12015356
PubChem: Thomson Pharma 14916033
SureChEMBL SCHEMBL339700
ZINC ZINC000003872953

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